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


ASINEX-ZINC00847923

 MMsINC code: MMs00191066
Type: Neutral
Formula: C25H21N5O
SMILES:   O=C(N\N=C\c1c2c([nH]c1)cccc2)C1=NNC(C1)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C25H21N5O/c31-24(29-27-17-18-16-26-22-14-8-7-13-21(18)22)23-15-25(30-28-23,19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-14,16-17,26,30H,15H2,(H,29,31)/b27-17+

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)=161.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.477 g/mol  logS: -5.75012  SlogP: 4.2226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103748  Sterimol/B1: 2.37856  Sterimol/B2: 4.42315  Sterimol/B3: 5.22441
  Sterimol/B4: 9.38632  Sterimol/L: 18.2599 
 
 Surface and Volume Properties
  Accessible surface: 706.153  Positive charged surface: 381.864  Negative charged surface: 318.76  Volume: 397.5
  Hydrophobic surface: 535.729  Hydrophilic surface: 170.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.