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ASINEX-ZINC04851690

 MMsINC code: MMs00382111
Type: Neutral
Formula: C16H11IN2O2
SMILES:   Ic1ccc(N\C=C/2\N=C(OC\2=O)c2ccccc2)cc1
InChI:   InChI=1/C16H11IN2O2/c17-12-6-8-13(9-7-12)18-10-14-16(20)21-15(19-14)11-4-2-1-3-5-11/h1-10,18H/b14-10-

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Potential Energy
Epot(MMFF94)=84.1964 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: 3.22892e-07  Sterimol/B1: 2.35671  Sterimol/B2: 2.35929  Sterimol/B3: 3.25299
  Sterimol/B4: 6.70751  Sterimol/L: 18.7027 
 
 Surface and Volume Properties
  Accessible surface: 556.293  Positive charged surface: 232.44  Negative charged surface: 323.854  Volume: 287.25
  Hydrophobic surface: 461.576  Hydrophilic surface: 94.717
 
 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.