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


ENAMINE-ZINC02237650

 MMsINC code: MMs01248820
Type: Neutral
Formula: C21H16N5O3-
SMILES:   O=C(NCC=C)c1c2nc3c(nc2n(c1N)-c1ccc(cc1)C(=O)[O-])cccc3
InChI:   InChI=1/C21H17N5O3/c1-2-11-23-20(27)16-17-19(25-15-6-4-3-5-14(15)24-17)26(18(16)22)13-9-7-12(8-10-13)21(28)29/h2-10H,1,11,22H2,(H,23,27)(H,28,29)/p-1

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)=99.9533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.391 g/mol  logS: -5.27462  SlogP: 1.4352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475603  Sterimol/B1: 2.22751  Sterimol/B2: 4.40279  Sterimol/B3: 7.55302
  Sterimol/B4: 8.30345  Sterimol/L: 15.1423 
 
 Surface and Volume Properties
  Accessible surface: 640.271  Positive charged surface: 338.397  Negative charged surface: 301.874  Volume: 352.875
  Hydrophobic surface: 382.898  Hydrophilic surface: 257.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01248821
ENAMINE-ZINC02237650