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OTAVA-ZINC04423338

 MMsINC code: MMs02583870
Type: Neutral
Formula: C17H16Cl2N2O
SMILES:   Clc1cccc(Cl)c1C1NN=C(C1)c1cc(cc(C)c1O)C
InChI:   InChI=1/C17H16Cl2N2O/c1-9-6-10(2)17(22)11(7-9)14-8-15(21-20-14)16-12(18)4-3-5-13(16)19/h3-7,15,21-22H,8H2,1-2H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=109.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.234 g/mol  logS: -5.02153  SlogP: 4.85004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994368  Sterimol/B1: 2.05531  Sterimol/B2: 3.94933  Sterimol/B3: 4.70003
  Sterimol/B4: 7.17872  Sterimol/L: 15.1165 
 
 Surface and Volume Properties
  Accessible surface: 544.363  Positive charged surface: 291.697  Negative charged surface: 252.666  Volume: 301.875
  Hydrophobic surface: 474.342  Hydrophilic surface: 70.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.