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CHEMBLOCK-ZINC00077857

 MMsINC code: MMs00494324
Type: Neutral
Formula: C13H12N2O
SMILES:   O=C(C)c1ccc(\N=C\c2[nH]ccc2)cc1
InChI:   InChI=1/C13H12N2O/c1-10(16)11-4-6-12(7-5-11)15-9-13-3-2-8-14-13/h2-9,14H,1H3/b15-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.252 g/mol  logS: -2.21803  SlogP: 2.9679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200139  Sterimol/B1: 2.51835  Sterimol/B2: 2.60766  Sterimol/B3: 2.7912
  Sterimol/B4: 5.0644  Sterimol/L: 15.6027 
 
 Surface and Volume Properties
  Accessible surface: 451.512  Positive charged surface: 250.106  Negative charged surface: 201.406  Volume: 216
  Hydrophobic surface: 334.82  Hydrophilic surface: 116.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00494325
CHEMBLOCK-ZINC00077857