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CHEMBRIDGE-ZINC05028121

 MMsINC code: MMs00829097
Type: Neutral
Formula: C15H12N2O
SMILES:   Oc1n[nH]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/h1-10H,(H2,16,17,18)

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Potential Energy
Epot(MMFF94)=64.7136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.274 g/mol  logS: -4.59179  SlogP: 3.4493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0015028  Sterimol/B1: 2.10808  Sterimol/B2: 2.24686  Sterimol/B3: 3.60574
  Sterimol/B4: 4.01833  Sterimol/L: 16.1469 
 
 Surface and Volume Properties
  Accessible surface: 461.51  Positive charged surface: 219.486  Negative charged surface: 230.953  Volume: 233.5
  Hydrophobic surface: 328.786  Hydrophilic surface: 132.724
 
 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
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Ions/Tautomers related molecules


MMs00829098
CHEMBRIDGE-ZINC05028121