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CHEMBRIDGE-ZINC05028121

 MMsINC code: MMs00829098
Type: Tautomer
Formula: C15H12N2O
SMILES:   O=C1NN=C(C1)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C15H12N2O/c18-15-10-14(16-17-15)13-8-6-12(7-9-13)11-4-2-1-3-5-11/h1-9H,10H2,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.274 g/mol  logS: -4.52619  SlogP: 2.5776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00371897  Sterimol/B1: 2.37445  Sterimol/B2: 2.38667  Sterimol/B3: 3.61038
  Sterimol/B4: 3.90094  Sterimol/L: 16.1982 
 
 Surface and Volume Properties
  Accessible surface: 460.883  Positive charged surface: 227.975  Negative charged surface: 221.837  Volume: 233
  Hydrophobic surface: 340.452  Hydrophilic surface: 120.431
 
 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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Parent related molecule:


MMs00829097
CHEMBRIDGE-ZINC05028121