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CHEMBRIDGE-ZINC01194257

 MMsINC code: MMs00685291
Type: Neutral
Formula: C14H8IN3O3
SMILES:   Ic1ccc(cc1)-c1onc(n1)-c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C14H8IN3O3/c15-11-6-4-9(5-7-11)14-16-13(17-21-14)10-2-1-3-12(8-10)18(19)20/h1-8H

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Potential Energy
Epot(MMFF94)=85.4529 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: 4.64497e-07  Sterimol/B1: 2.35729  Sterimol/B2: 2.35871  Sterimol/B3: 2.54964
  Sterimol/B4: 6.19503  Sterimol/L: 18.534 
 
 Surface and Volume Properties
  Accessible surface: 523.111  Positive charged surface: 179.292  Negative charged surface: 343.818  Volume: 268.25
  Hydrophobic surface: 392.376  Hydrophilic surface: 130.735
 
 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.