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NCID-ZINC05733496

 MMsINC code: MMs02492105
Type: Neutral
Formula: C7H6N4O4
SMILES:   O1NN(NC1=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C7H6N4O4/c12-7-8-10(9-15-7)5-1-3-6(4-2-5)11(13)14/h1-4,9H,(H,8,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.149 g/mol  logS: -2.28601  SlogP: 0.4756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00333405  Sterimol/B1: 2.097  Sterimol/B2: 2.21408  Sterimol/B3: 2.45025
  Sterimol/B4: 4.92351  Sterimol/L: 13.0483 
 
 Surface and Volume Properties
  Accessible surface: 366.191  Positive charged surface: 148.78  Negative charged surface: 217.41  Volume: 161.875
  Hydrophobic surface: 158.441  Hydrophilic surface: 207.75
 
 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.