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PUBCHEM-ZINC03704501

 MMsINC code: MMs03050614
Type: Neutral
Formula: C11H11IN4O3
SMILES:   Ic1c([nH]nc1N)-c1cc([N+](=O)[O-])ccc1OCC
InChI:   InChI=1/C11H11IN4O3/c1-2-19-8-4-3-6(16(17)18)5-7(8)10-9(12)11(13)15-14-10/h3-5H,2H2,1H3,(H3,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.138 g/mol  logS: -4.40758  SlogP: 2.5704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101221  Sterimol/B1: 2.55857  Sterimol/B2: 3.2467  Sterimol/B3: 5.02037
  Sterimol/B4: 8.52465  Sterimol/L: 13.2015 
 
 Surface and Volume Properties
  Accessible surface: 486.971  Positive charged surface: 239.262  Negative charged surface: 247.708  Volume: 250.5
  Hydrophobic surface: 250.109  Hydrophilic surface: 236.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.