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CHEMBRIDGE-ZINC02877483

 MMsINC code: MMs00732398
Type: Neutral
Formula: C16H15IN2O3
SMILES:   Ic1ccc(cc1)C(NOC(=O)C(Oc1ccccc1)C)=N
InChI:   InChI=1/C16H15IN2O3/c1-11(21-14-5-3-2-4-6-14)16(20)22-19-15(18)12-7-9-13(17)10-8-12/h2-11H,1H3,(H2,18,19)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=103.796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.211 g/mol  logS: -5.41531  SlogP: 3.13187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267548  Sterimol/B1: 2.40497  Sterimol/B2: 2.83202  Sterimol/B3: 4.51902
  Sterimol/B4: 5.41038  Sterimol/L: 20.0587 
 
 Surface and Volume Properties
  Accessible surface: 588.48  Positive charged surface: 269.995  Negative charged surface: 318.485  Volume: 304.625
  Hydrophobic surface: 467.747  Hydrophilic surface: 120.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.