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ASINEX-ZINC04321150

 MMsINC code: MMs00325676
Type: Neutral
Formula: C9H8N4O4
SMILES:   O=[N+]([O-])c1cc2n(C)c(nc2cc1[N+](=O)[O-])C
InChI:   InChI=1/C9H8N4O4/c1-5-10-6-3-8(12(14)15)9(13(16)17)4-7(6)11(5)2/h3-4H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.187 g/mol  logS: -3.27134  SlogP: 2.05732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239985  Sterimol/B1: 2.51418  Sterimol/B2: 2.53141  Sterimol/B3: 3.08248
  Sterimol/B4: 5.48712  Sterimol/L: 12.053 
 
 Surface and Volume Properties
  Accessible surface: 405.836  Positive charged surface: 188.11  Negative charged surface: 217.727  Volume: 190.25
  Hydrophobic surface: 235.294  Hydrophilic surface: 170.542
 
 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.