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ASINEX-ZINC00275421

 MMsINC code: MMs00105816
Type: Neutral
Formula: C15H12N2O
SMILES:   Oc1ccccc1-c1n[nH]c(c1)-c1ccccc1
InChI:   InChI=1/C15H12N2O/c18-15-9-5-4-8-12(15)14-10-13(16-17-14)11-6-2-1-3-7-11/h1-10,18H,(H,16,17)

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Potential Energy
Epot(MMFF94)=66.6565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.274 g/mol  logS: -4.24933  SlogP: 3.4493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00155258  Sterimol/B1: 2.11971  Sterimol/B2: 2.20949  Sterimol/B3: 3.65934
  Sterimol/B4: 4.72379  Sterimol/L: 15.3537 
 
 Surface and Volume Properties
  Accessible surface: 464.781  Positive charged surface: 248.336  Negative charged surface: 216.445  Volume: 232.75
  Hydrophobic surface: 366.577  Hydrophilic surface: 98.204
 
 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: no related molecules available.