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ENAMINE-ZINC00581055

 MMsINC code: MMs01233749
Type: Neutral
Formula: C15H10N2O2
SMILES:   O=[N+]([O-])c1ccc(cc1)/C(=C/c1ccccc1)/C#N
InChI:   InChI=1/C15H10N2O2/c16-11-14(10-12-4-2-1-3-5-12)13-6-8-15(9-7-13)17(18)19/h1-10H/b14-10+

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Potential Energy
Epot(MMFF94)=85.2163 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: 0.0802791  Sterimol/B1: 3.56177  Sterimol/B2: 3.89773  Sterimol/B3: 3.91211
  Sterimol/B4: 4.46397  Sterimol/L: 15.7641 
 
 Surface and Volume Properties
  Accessible surface: 472.509  Positive charged surface: 203.945  Negative charged surface: 268.564  Volume: 238.625
  Hydrophobic surface: 336.315  Hydrophilic surface: 136.194
 
 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.