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CHEMBRIDGE-ZINC04991790

 MMsINC code: MMs00823386
Type: Neutral
Formula: C13H12N4O2
SMILES:   O=[N+]([O-])c1ccc(NN=Nc2ccc(cc2)C)cc1
InChI:   InChI=1/C13H12N4O2/c1-10-2-4-11(5-3-10)14-16-15-12-6-8-13(9-7-12)17(18)19/h2-9H,1H3,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.265 g/mol  logS: -4.23912  SlogP: 4.01402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00277787  Sterimol/B1: 2.10463  Sterimol/B2: 2.51225  Sterimol/B3: 3.28903
  Sterimol/B4: 5.33148  Sterimol/L: 17.2155 
 
 Surface and Volume Properties
  Accessible surface: 493.203  Positive charged surface: 224.03  Negative charged surface: 269.173  Volume: 239.375
  Hydrophobic surface: 386.884  Hydrophilic surface: 106.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.