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PUBCHEM-ZINC01258073

 MMsINC code: MMs02791915
Type: Neutral
Formula: C14H10N2O2
SMILES:   O=C(NO)c1ccc(cc1)-c1cc(ccc1)C#N
InChI:   InChI=1/C14H10N2O2/c15-9-10-2-1-3-13(8-10)11-4-6-12(7-5-11)14(17)16-18/h1-8,18H,(H,16,17)

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Potential Energy
Epot(MMFF94)=93.2967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.246 g/mol  logS: -4.2177  SlogP: 2.34428  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.77378e-07  Sterimol/B1: 2.0999  Sterimol/B2: 2.10019  Sterimol/B3: 2.65707
  Sterimol/B4: 6.61297  Sterimol/L: 14.9831 
 
 Surface and Volume Properties
  Accessible surface: 454.817  Positive charged surface: 204.87  Negative charged surface: 238.876  Volume: 224.875
  Hydrophobic surface: 255.449  Hydrophilic surface: 199.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.