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CHEMBRIDGE-ZINC01131310

 MMsINC code: MMs00667231
Type: Neutral
Formula: C14H8IN3O3
SMILES:   Ic1ccccc1-c1onc(n1)-c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H8IN3O3/c15-12-4-2-1-3-11(12)14-16-13(17-21-14)9-5-7-10(8-6-9)18(19)20/h1-8H

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Potential Energy
Epot(MMFF94)=101.663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.14 g/mol  logS: -7.81932  SlogP: 3.9164  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.81562e-07  Sterimol/B1: 2.3532  Sterimol/B2: 2.3628  Sterimol/B3: 2.54284
  Sterimol/B4: 7.13562  Sterimol/L: 16.8747 
 
 Surface and Volume Properties
  Accessible surface: 513.109  Positive charged surface: 186.124  Negative charged surface: 326.985  Volume: 265.5
  Hydrophobic surface: 386.974  Hydrophilic surface: 126.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.