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NCID-ZINC05183058

 MMsINC code: MMs02446837
Type: Neutral
Formula: C15H10N2O2
SMILES:   O=[N+]([O-])c1cc(ccc1)\C=C(/C#N)\c1ccccc1
InChI:   InChI=1/C15H10N2O2/c16-11-14(13-6-2-1-3-7-13)9-12-5-4-8-15(10-12)17(18)19/h1-10H/b14-9-

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Potential Energy
Epot(MMFF94)=86.2858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.257 g/mol  logS: -4.80935  SlogP: 3.65898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16153  Sterimol/B1: 2.47165  Sterimol/B2: 3.29143  Sterimol/B3: 3.98453
  Sterimol/B4: 7.87098  Sterimol/L: 12.3129 
 
 Surface and Volume Properties
  Accessible surface: 453.434  Positive charged surface: 207.473  Negative charged surface: 245.961  Volume: 236.25
  Hydrophobic surface: 297.773  Hydrophilic surface: 155.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.