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CHEMBRIDGE-ZINC01141221

 MMsINC code: MMs00669971
Type: Neutral
Formula: C15H11IN2O3
SMILES:   Ic1cc2c(NC(=O)C2(O)CC(=O)c2ncccc2)cc1
InChI:   InChI=1/C15H11IN2O3/c16-9-4-5-11-10(7-9)15(21,14(20)18-11)8-13(19)12-3-1-2-6-17-12/h1-7,21H,8H2,(H,18,20)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=74.7152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.168 g/mol  logS: -3.3743  SlogP: 2.4104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721863  Sterimol/B1: 3.10195  Sterimol/B2: 3.78759  Sterimol/B3: 4.42498
  Sterimol/B4: 5.98822  Sterimol/L: 14.811 
 
 Surface and Volume Properties
  Accessible surface: 522.146  Positive charged surface: 259.306  Negative charged surface: 262.84  Volume: 276.625
  Hydrophobic surface: 397.471  Hydrophilic surface: 124.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.