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NCID-ZINC01587259

 MMsINC code: MMs02243161
Type: Neutral
Formula: C7H5IN2O4
SMILES:   Ic1cc(cc([N+](=O)[O-])c1O)C(=O)N
InChI:   InChI=1/C7H5IN2O4/c8-4-1-3(7(9)12)2-5(6(4)11)10(13)14/h1-2,11H,(H2,9,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.2251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.031 g/mol  logS: -3.0568  SlogP: 1.0039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00587538  Sterimol/B1: 2.21281  Sterimol/B2: 2.50319  Sterimol/B3: 3.39894
  Sterimol/B4: 7.18596  Sterimol/L: 11.1202 
 
 Surface and Volume Properties
  Accessible surface: 379.755  Positive charged surface: 134.311  Negative charged surface: 245.445  Volume: 177.625
  Hydrophobic surface: 165.058  Hydrophilic surface: 214.697
 
 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.