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CHEMBRIDGE-ZINC04901974

 MMsINC code: MMs00809732
Type: Neutral
Formula: C14H11IN2O2
SMILES:   Ic1ccccc1C(O\N=C(\N)/c1ccccc1)=O
InChI:   InChI=1/C14H11IN2O2/c15-12-9-5-4-8-11(12)14(18)19-17-13(16)10-6-2-1-3-7-10/h1-9H,(H2,16,17)

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Potential Energy
Epot(MMFF94)=109.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.158 g/mol  logS: -4.91975  SlogP: 2.7685  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.90132e-07  Sterimol/B1: 2.34417  Sterimol/B2: 2.37183  Sterimol/B3: 4.65679
  Sterimol/B4: 5.03351  Sterimol/L: 16.2445 
 
 Surface and Volume Properties
  Accessible surface: 513.616  Positive charged surface: 231.642  Negative charged surface: 281.974  Volume: 263.5
  Hydrophobic surface: 426.433  Hydrophilic surface: 87.183
 
 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.