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PUBCHEM-ZINC02764358

 MMsINC code: MMs02919626
Type: Neutral
Formula: C12H11IN4O3
SMILES:   Ic1ccc(NC(=O)c2n(ncc2[N+](=O)[O-])CC)cc1
InChI:   InChI=1/C12H11IN4O3/c1-2-16-11(10(7-14-16)17(19)20)12(18)15-9-5-3-8(13)4-6-9/h3-7H,2H2,1H3,(H,15,18)

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Potential Energy
Epot(MMFF94)=52.4401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.149 g/mol  logS: -3.9468  SlogP: 2.9345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11988  Sterimol/B1: 2.37012  Sterimol/B2: 2.53052  Sterimol/B3: 4.74634
  Sterimol/B4: 8.27964  Sterimol/L: 15.2048 
 
 Surface and Volume Properties
  Accessible surface: 512.497  Positive charged surface: 233.602  Negative charged surface: 278.895  Volume: 262.375
  Hydrophobic surface: 369.02  Hydrophilic surface: 143.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.