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CHEMBRIDGE-ZINC03904266

 MMsINC code: MMs00757354
Type: Neutral
Formula: C13H10N4O3
SMILES:   o1nc2c(n1)c([N+](=O)[O-])ccc2N(C)c1ccccc1
InChI:   InChI=1/C13H10N4O3/c1-16(9-5-3-2-4-6-9)10-7-8-11(17(18)19)13-12(10)14-20-15-13/h2-8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.248 g/mol  logS: -4.38103  SlogP: 2.8989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159224  Sterimol/B1: 2.02223  Sterimol/B2: 3.69437  Sterimol/B3: 4.84795
  Sterimol/B4: 7.16791  Sterimol/L: 13.7918 
 
 Surface and Volume Properties
  Accessible surface: 453.835  Positive charged surface: 228.61  Negative charged surface: 225.226  Volume: 232.625
  Hydrophobic surface: 294.233  Hydrophilic surface: 159.602
 
 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.