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NCID-ZINC04410172

 MMsINC code: MMs02385500
Type: Neutral
Formula: C7H8N4O4
SMILES:   o1c(ccc1[N+](=O)[O-])/C(=N\NC(=O)N)/C
InChI:   InChI=1/C7H8N4O4/c1-4(9-10-7(8)12)5-2-3-6(15-5)11(13)14/h2-3H,1H3,(H3,8,10,12)/b9-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.5492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.165 g/mol  logS: -2.87668  SlogP: 0.5801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00782099  Sterimol/B1: 1.969  Sterimol/B2: 2.09796  Sterimol/B3: 2.5121
  Sterimol/B4: 6.09719  Sterimol/L: 13.7847 
 
 Surface and Volume Properties
  Accessible surface: 401.949  Positive charged surface: 194.478  Negative charged surface: 207.47  Volume: 172
  Hydrophobic surface: 148.872  Hydrophilic surface: 253.077
 
 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.