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PUBCHEM-ZINC02938662

 MMsINC code: MMs02962917
Type: Neutral
Formula: C17H13IN2O3
SMILES:   Ic1ccc(cc1)COc1ccc(cc1)\C=C\1/NC(=O)NC/1=O
InChI:   InChI=1/C17H13IN2O3/c18-13-5-1-12(2-6-13)10-23-14-7-3-11(4-8-14)9-15-16(21)20-17(22)19-15/h1-9H,10H2,(H2,19,20,21,22)/b15-9-

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Potential Energy
Epot(MMFF94)=66.6562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.206 g/mol  logS: -5.28955  SlogP: 3.3169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354103  Sterimol/B1: 2.38989  Sterimol/B2: 4.1834  Sterimol/B3: 4.67801
  Sterimol/B4: 4.70279  Sterimol/L: 19.8114 
 
 Surface and Volume Properties
  Accessible surface: 585.746  Positive charged surface: 264.758  Negative charged surface: 320.988  Volume: 306.25
  Hydrophobic surface: 421.584  Hydrophilic surface: 164.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.