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PUBCHEM-ZINC02532458

 MMsINC code: MMs02895923
Type: Neutral
Formula: C16H10N2O3
SMILES:   O1C=C(OCc2ccccc2)C(=O)C=C1C=C(C#N)C#N
InChI:   InChI=1/C16H10N2O3/c17-8-13(9-18)6-14-7-15(19)16(11-20-14)21-10-12-4-2-1-3-5-12/h1-7,11H,10H2

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Potential Energy
Epot(MMFF94)=71.2038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.267 g/mol  logS: -4.3802  SlogP: 2.76777  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0493962  Sterimol/B1: 3.61719  Sterimol/B2: 3.61792  Sterimol/B3: 4.71329
  Sterimol/B4: 4.80366  Sterimol/L: 18.1326 
 
 Surface and Volume Properties
  Accessible surface: 525.743  Positive charged surface: 254.599  Negative charged surface: 271.145  Volume: 258
  Hydrophobic surface: 327.809  Hydrophilic surface: 197.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.