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ASINEX-ZINC01594415

 MMsINC code: MMs00255392
Type: Neutral
Formula: C11H10N4O4
SMILES:   O=[N+]([O-])c1cc([N+](=O)[O-])ccc1-n1nc(cc1C)C
InChI:   InChI=1/C11H10N4O4/c1-7-5-8(2)13(12-7)10-4-3-9(14(16)17)6-11(10)15(18)19/h3-6H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.225 g/mol  logS: -3.74603  SlogP: 2.30554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.095222  Sterimol/B1: 2.39319  Sterimol/B2: 3.80418  Sterimol/B3: 4.11399
  Sterimol/B4: 5.71305  Sterimol/L: 13.7402 
 
 Surface and Volume Properties
  Accessible surface: 441.084  Positive charged surface: 189.965  Negative charged surface: 251.119  Volume: 220.25
  Hydrophobic surface: 285.202  Hydrophilic surface: 155.882
 
 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.