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PUBCHEM-ZINC02065225

 MMsINC code: MMs02868305
Type: Neutral
Formula: C11H7N3O5
SMILES:   O(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1cccnc1
InChI:   InChI=1/C11H7N3O5/c15-13(16)8-4-9(14(17)18)6-11(5-8)19-10-2-1-3-12-7-10/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.193 g/mol  logS: -3.48991  SlogP: 2.6903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126146  Sterimol/B1: 2.47883  Sterimol/B2: 4.90938  Sterimol/B3: 4.96529
  Sterimol/B4: 5.64507  Sterimol/L: 12.6822 
 
 Surface and Volume Properties
  Accessible surface: 439.311  Positive charged surface: 195.74  Negative charged surface: 243.57  Volume: 207.625
  Hydrophobic surface: 260.976  Hydrophilic surface: 178.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.