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ASINEX-ZINC00835731

 MMsINC code: MMs00186595
Type: Neutral
Formula: C16H11IN2O2
SMILES:   Ic1ccccc1N\C=C/1\N=C(OC\1=O)c1ccccc1
InChI:   InChI=1/C16H11IN2O2/c17-12-8-4-5-9-13(12)18-10-14-16(20)21-15(19-14)11-6-2-1-3-7-11/h1-10,18H/b14-10-

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Potential Energy
Epot(MMFF94)=90.2468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.18 g/mol  logS: -5.63818  SlogP: 3.5481  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.74898e-07  Sterimol/B1: 2.3429  Sterimol/B2: 2.3731  Sterimol/B3: 4.36292
  Sterimol/B4: 6.69339  Sterimol/L: 16.8198 
 
 Surface and Volume Properties
  Accessible surface: 540.154  Positive charged surface: 227.219  Negative charged surface: 312.935  Volume: 284.25
  Hydrophobic surface: 456.266  Hydrophilic surface: 83.888
 
 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.