logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC04707345

 MMsINC code: MMs02395413
Type: Ionized
Formula: C26H20N5O3-
SMILES:   Oc1ccc(N=Nc2ccc(cc2)-c2ccc(N=Nc3ccc(N)cc3C)cc2)cc1C(=O)[O-]
InChI:   InChI=1/C26H21N5O3/c1-16-14-19(27)6-12-24(16)31-29-21-9-4-18(5-10-21)17-2-7-20(8-3-17)28-30-22-11-13-25(32)23(15-22)26(33)34/h2-15,32H,27H2,1H3,(H,33,34)/p-1/b30-28+,31-29+

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=84.6108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.478 g/mol  logS: -7.34611  SlogP: 6.14412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00648255  Sterimol/B1: 2.2928  Sterimol/B2: 2.42588  Sterimol/B3: 3.50719
  Sterimol/B4: 7.01029  Sterimol/L: 26.0381 
 
 Surface and Volume Properties
  Accessible surface: 775.112  Positive charged surface: 401.129  Negative charged surface: 368.883  Volume: 424.25
  Hydrophobic surface: 594.866  Hydrophilic surface: 180.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02395412
NCID-ZINC04707345