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NCID-ZINC04722294

 MMsINC code: MMs02397534
Type: Neutral
Formula: C7H5N3O5
SMILES:   O(C)c1cc(N=O)c(N=O)cc1[N+](=O)[O-]
InChI:   InChI=1/C7H5N3O5/c1-15-7-3-5(9-12)4(8-11)2-6(7)10(13)14/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.133 g/mol  logS: -3.13937  SlogP: 2.3992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163058  Sterimol/B1: 2.37265  Sterimol/B2: 2.37725  Sterimol/B3: 4.05055
  Sterimol/B4: 6.07915  Sterimol/L: 11.3256 
 
 Surface and Volume Properties
  Accessible surface: 359.122  Positive charged surface: 142.246  Negative charged surface: 216.876  Volume: 158.125
  Hydrophobic surface: 261.505  Hydrophilic surface: 97.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.