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NCID-ZINC01680586

 MMsINC code: MMs02314758
Type: Neutral
Formula: C6H4N4O3
SMILES:   O=C1NC=Nc2[nH]cc([N+](=O)[O-])c12
InChI:   InChI=1/C6H4N4O3/c11-6-4-3(10(12)13)1-7-5(4)8-2-9-6/h1-2H,(H2,7,8,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.6564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.123 g/mol  logS: -1.63244  SlogP: 0.3261  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.76885e-07  Sterimol/B1: 2.09705  Sterimol/B2: 2.09804  Sterimol/B3: 3.06244
  Sterimol/B4: 5.4023  Sterimol/L: 10.5461 
 
 Surface and Volume Properties
  Accessible surface: 318.658  Positive charged surface: 160.067  Negative charged surface: 158.591  Volume: 134.875
  Hydrophobic surface: 72.5996  Hydrophilic surface: 246.0584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.