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CHEMBRIDGE-ZINC03904268

 MMsINC code: MMs00757355
Type: Neutral
Formula: C14H12N4O3
SMILES:   o1nc2c(n1)c([N+](=O)[O-])ccc2N(CC)c1ccccc1
InChI:   InChI=1/C14H12N4O3/c1-2-17(10-6-4-3-5-7-10)11-8-9-12(18(19)20)14-13(11)15-21-16-14/h3-9H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.275 g/mol  logS: -4.70824  SlogP: 3.289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175891  Sterimol/B1: 2.4836  Sterimol/B2: 3.3258  Sterimol/B3: 5.07038
  Sterimol/B4: 7.89114  Sterimol/L: 13.8484 
 
 Surface and Volume Properties
  Accessible surface: 476.692  Positive charged surface: 234.721  Negative charged surface: 241.971  Volume: 252.25
  Hydrophobic surface: 289.412  Hydrophilic surface: 187.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.