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CHEMSTAR-ZINC04014512

 MMsINC code: MMs01086539
Type: Neutral
Formula: C7H5IN2O3
SMILES:   Ic1cc(cc([N+](=O)[O-])c1)C(=O)N
InChI:   InChI=1/C7H5IN2O3/c8-5-1-4(7(9)11)2-6(3-5)10(12)13/h1-3H,(H2,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.032 g/mol  logS: -3.41875  SlogP: 1.2983  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.13898e-07  Sterimol/B1: 2.35637  Sterimol/B2: 2.35963  Sterimol/B3: 3.13244
  Sterimol/B4: 7.22654  Sterimol/L: 11.1522 
 
 Surface and Volume Properties
  Accessible surface: 372.787  Positive charged surface: 113.973  Negative charged surface: 258.814  Volume: 169.875
  Hydrophobic surface: 186.827  Hydrophilic surface: 185.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.