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ENAMINE-ZINC02857622

 MMsINC code: MMs01288024
Type: Neutral
Formula: C15H9IN2O2
SMILES:   Ic1ccccc1\C=C(/C#N)\c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H9IN2O2/c16-15-4-2-1-3-12(15)9-13(10-17)11-5-7-14(8-6-11)18(19)20/h1-9H/b13-9+

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Potential Energy
Epot(MMFF94)=95.8173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.153 g/mol  logS: -5.80087  SlogP: 4.26358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310759  Sterimol/B1: 2.70967  Sterimol/B2: 2.82489  Sterimol/B3: 4.01149
  Sterimol/B4: 6.89695  Sterimol/L: 15.6972 
 
 Surface and Volume Properties
  Accessible surface: 500.111  Positive charged surface: 172.278  Negative charged surface: 327.834  Volume: 266.25
  Hydrophobic surface: 362.893  Hydrophilic surface: 137.218
 
 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.