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ASINEX-ZINC00704629

 MMsINC code: MMs00149222
Type: Neutral
Formula: C17H12INO2
SMILES:   Ic1ccc(cc1)C=1OC(=O)/C(/N=1)=C/c1ccc(cc1)C
InChI:   InChI=1/C17H12INO2/c1-11-2-4-12(5-3-11)10-15-17(20)21-16(19-15)13-6-8-14(18)9-7-13/h2-10H,1H3/b15-10-

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Potential Energy
Epot(MMFF94)=84.8123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.192 g/mol  logS: -6.52245  SlogP: 3.94412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00393256  Sterimol/B1: 2.39932  Sterimol/B2: 2.52079  Sterimol/B3: 3.39373
  Sterimol/B4: 8.38085  Sterimol/L: 16.1057 
 
 Surface and Volume Properties
  Accessible surface: 546.772  Positive charged surface: 232.482  Negative charged surface: 314.29  Volume: 288.625
  Hydrophobic surface: 467.339  Hydrophilic surface: 79.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.