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NCID-ZINC01693519

MMsINC code: MMs02325026

Type: Neutral
Formula: C7H8N4O4
SMILES:   o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)CN
InChI:   InChI=1/C7H8N4O4/c8-3-6(12)10-9-4-5-1-2-7(15-5)11(13)14/h1-2,4H,3,8H2,(H,10,12)/b9-4+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=88.6854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.165 g/mol  logS: -2.31467  SlogP: -0.4034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00655443  Sterimol/B1: 2.26163  Sterimol/B2: 2.48746  Sterimol/B3: 2.5641
  Sterimol/B4: 6.28972  Sterimol/L: 14.929 
 
 Surface and Volume Properties
  Accessible surface: 422.222  Positive charged surface: 232.452  Negative charged surface: 189.77  Volume: 174.125
  Hydrophobic surface: 152.783  Hydrophilic surface: 269.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02325027
NCID-ZINC01693519