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TIMTEC-ZINC00040648

 MMsINC code: MMs03944870
Type: Neutral
Formula: C12H13ClN2O
SMILES:   Clc1ccc(-n2nc(C)c(CC)c2O)cc1
InChI:   InChI=1/C12H13ClN2O/c1-3-11-8(2)14-15(12(11)16)10-6-4-9(13)5-7-10/h4-7,16H,3H2,1-2H3

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Potential Energy
Epot(MMFF94)=62.3648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.702 g/mol  logS: -3.21147  SlogP: 3.10209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701407  Sterimol/B1: 2.08024  Sterimol/B2: 2.68229  Sterimol/B3: 4.08166
  Sterimol/B4: 5.75733  Sterimol/L: 14.3085 
 
 Surface and Volume Properties
  Accessible surface: 448.384  Positive charged surface: 236.041  Negative charged surface: 212.343  Volume: 224.5
  Hydrophobic surface: 380.793  Hydrophilic surface: 67.591
 
 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.