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NCID-ZINC05722780

 MMsINC code: MMs02489596
Type: Neutral
Formula: C12H8N2O2
SMILES:   O1C(=O)/C(/N=C1C)=C\c1ccc(cc1)C#N
InChI:   InChI=1/C12H8N2O2/c1-8-14-11(12(15)16-8)6-9-2-4-10(7-13)5-3-9/h2-6H,1H3/b11-6-

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Potential Energy
Epot(MMFF94)=61.6479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.208 g/mol  logS: -3.6474  SlogP: 1.87438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00794779  Sterimol/B1: 2.21669  Sterimol/B2: 2.4611  Sterimol/B3: 2.51292
  Sterimol/B4: 6.45259  Sterimol/L: 13.5022 
 
 Surface and Volume Properties
  Accessible surface: 424.452  Positive charged surface: 217.819  Negative charged surface: 206.633  Volume: 198.375
  Hydrophobic surface: 259.7  Hydrophilic surface: 164.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.