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ASINEX-ZINC00416690

 MMsINC code: MMs00131676
Type: Neutral
Formula: C14H11N3O
SMILES:   Oc1ccc(cc1)-c1nncn1-c1ccccc1
InChI:   InChI=1/C14H11N3O/c18-13-8-6-11(7-9-13)14-16-15-10-17(14)12-4-2-1-3-5-12/h1-10,18H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.262 g/mol  logS: -4.02496  SlogP: 2.6399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780612  Sterimol/B1: 2.44721  Sterimol/B2: 3.05549  Sterimol/B3: 3.15258
  Sterimol/B4: 7.64044  Sterimol/L: 11.8711 
 
 Surface and Volume Properties
  Accessible surface: 434.559  Positive charged surface: 241.05  Negative charged surface: 193.509  Volume: 226.375
  Hydrophobic surface: 338.541  Hydrophilic surface: 96.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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
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Ions/Tautomers related molecules: no related molecules available.