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ASINEX-ZINC00835734

 MMsINC code: MMs00186596
Type: Neutral
Formula: C17H13IN2O2
SMILES:   Ic1cc(C)c(N\C=C/2\N=C(OC\2=O)c2ccccc2)cc1
InChI:   InChI=1/C17H13IN2O2/c1-11-9-13(18)7-8-14(11)19-10-15-17(21)22-16(20-15)12-5-3-2-4-6-12/h2-10,19H,1H3/b15-10+

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Potential Energy
Epot(MMFF94)=91.7278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.207 g/mol  logS: -5.79865  SlogP: 3.85652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00222902  Sterimol/B1: 2.1614  Sterimol/B2: 2.37086  Sterimol/B3: 2.51202
  Sterimol/B4: 6.81765  Sterimol/L: 19.2558 
 
 Surface and Volume Properties
  Accessible surface: 574.076  Positive charged surface: 254.16  Negative charged surface: 319.915  Volume: 300.625
  Hydrophobic surface: 494.724  Hydrophilic surface: 79.352
 
 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.