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MDPI-ZINC04701320

 MMsINC code: MMs02187595
Type: Neutral
Formula: C15H10N2O2
SMILES:   O=[N+]([O-])c1cc(C#N)c(cc1)\C=C/c1ccccc1
InChI:   InChI=1/C15H10N2O2/c16-11-14-10-15(17(18)19)9-8-13(14)7-6-12-4-2-1-3-5-12/h1-10H/b7-6-

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Potential Energy
Epot(MMFF94)=97.9334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.257 g/mol  logS: -5.40022  SlogP: 3.63688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133097  Sterimol/B1: 2.65698  Sterimol/B2: 3.25628  Sterimol/B3: 3.99716
  Sterimol/B4: 7.14526  Sterimol/L: 12.4131 
 
 Surface and Volume Properties
  Accessible surface: 451.57  Positive charged surface: 199.801  Negative charged surface: 251.769  Volume: 235.375
  Hydrophobic surface: 300.08  Hydrophilic surface: 151.49
 
 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.