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PUBCHEM-ZINC00174262

 MMsINC code: MMs02636378
Type: Neutral
Formula: C14H11N3O2
SMILES:   O=[N+]([O-])c1cc2c(nn(c2)Cc2ccccc2)cc1
InChI:   InChI=1/C14H11N3O2/c18-17(19)13-6-7-14-12(8-13)10-16(15-14)9-11-4-2-1-3-5-11/h1-8,10H,9H2

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Potential Energy
Epot(MMFF94)=85.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.261 g/mol  logS: -4.11974  SlogP: 3.2592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923771  Sterimol/B1: 2.82983  Sterimol/B2: 3.48221  Sterimol/B3: 4.82866
  Sterimol/B4: 4.96066  Sterimol/L: 14.7192 
 
 Surface and Volume Properties
  Accessible surface: 473.144  Positive charged surface: 228.525  Negative charged surface: 238.759  Volume: 234
  Hydrophobic surface: 346.985  Hydrophilic surface: 126.159
 
 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.