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PUBCHEM-ZINC00280273

 MMsINC code: MMs02649946
Type: Neutral
Formula: C14H12N4O2
SMILES:   O=[N+]([O-])c1ccccc1CNc1cc2[nH]ncc2cc1
InChI:   InChI=1/C14H12N4O2/c19-18(20)14-4-2-1-3-11(14)8-15-12-6-5-10-9-16-17-13(10)7-12/h1-7,9,15H,8H2,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.276 g/mol  logS: -4.02219  SlogP: 3.3496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959176  Sterimol/B1: 2.19545  Sterimol/B2: 2.64632  Sterimol/B3: 5.09322
  Sterimol/B4: 5.1958  Sterimol/L: 15.2648 
 
 Surface and Volume Properties
  Accessible surface: 478.31  Positive charged surface: 257.601  Negative charged surface: 214.74  Volume: 244.625
  Hydrophobic surface: 337.735  Hydrophilic surface: 140.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.