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KEYORGANICS-ZINC01387773

 MMsINC code: MMs02097400
Type: Neutral
Formula: C13H10IN3O
SMILES:   Ic1ccc(Nc2nccc(OC)c2C#N)cc1
InChI:   InChI=1/C13H10IN3O/c1-18-12-6-7-16-13(11(12)8-15)17-10-4-2-9(14)3-5-10/h2-7H,1H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=66.5337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.147 g/mol  logS: -3.45115  SlogP: 3.31008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237547  Sterimol/B1: 2.53993  Sterimol/B2: 2.7279  Sterimol/B3: 4.0136
  Sterimol/B4: 5.61672  Sterimol/L: 16.3124 
 
 Surface and Volume Properties
  Accessible surface: 496.305  Positive charged surface: 266.578  Negative charged surface: 229.728  Volume: 252.625
  Hydrophobic surface: 398.939  Hydrophilic surface: 97.366
 
 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.