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NCID-ZINC04759313

 MMsINC code: MMs02401320
Type: Neutral
Formula: C13H12N2O
SMILES:   Oc1ccccc1\C=N/Nc1ccccc1
InChI:   InChI=1/C13H12N2O/c16-13-9-5-4-6-11(13)10-14-15-12-7-2-1-3-8-12/h1-10,15-16H/b14-10-

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Potential Energy
Epot(MMFF94)=91.9904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.252 g/mol  logS: -2.64496  SlogP: 2.8382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292214  Sterimol/B1: 2.66211  Sterimol/B2: 2.87244  Sterimol/B3: 3.85973
  Sterimol/B4: 4.58387  Sterimol/L: 14.0311 
 
 Surface and Volume Properties
  Accessible surface: 431.264  Positive charged surface: 254.621  Negative charged surface: 176.643  Volume: 212.75
  Hydrophobic surface: 350.259  Hydrophilic surface: 81.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.