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ENAMINE-ZINC06047472

 MMsINC code: MMs01650549
Type: Neutral
Formula: C14H13N3O2
SMILES:   O=[N+]([O-])c1ccccc1N\N=C\Cc1ccccc1
InChI:   InChI=1/C14H13N3O2/c18-17(19)14-9-5-4-8-13(14)16-15-11-10-12-6-2-1-3-7-12/h1-9,11,16H,10H2/b15-11+

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Potential Energy
Epot(MMFF94)=82.2558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.277 g/mol  logS: -3.85861  SlogP: 3.23517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681251  Sterimol/B1: 2.35856  Sterimol/B2: 4.26983  Sterimol/B3: 4.90245
  Sterimol/B4: 5.13694  Sterimol/L: 15.1677 
 
 Surface and Volume Properties
  Accessible surface: 499.589  Positive charged surface: 262.658  Negative charged surface: 236.931  Volume: 244.875
  Hydrophobic surface: 396.454  Hydrophilic surface: 103.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.