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ACROSORGANICS-ZINC01666833

 MMsINC code: MMs00010438
Type: Neutral
Formula: C6H4INO2
SMILES:   Ic1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C6H4INO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.007 g/mol  logS: -3.16663  SlogP: 2.1994  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.00186e-07  Sterimol/B1: 2.35679  Sterimol/B2: 2.35921  Sterimol/B3: 2.49608
  Sterimol/B4: 6.33775  Sterimol/L: 9.97629 
 
 Surface and Volume Properties
  Accessible surface: 327.976  Positive charged surface: 85.9392  Negative charged surface: 242.037  Volume: 142.125
  Hydrophobic surface: 245.107  Hydrophilic surface: 82.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.