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KEYORGANICS-ZINC03016411

 MMsINC code: MMs02111308
Type: Neutral
Formula: C14H16ClN3O2
SMILES:   Clc1ccc(OC(C)c2n(ncc2)C(=O)NCC)cc1
InChI:   InChI=1/C14H16ClN3O2/c1-3-16-14(19)18-13(8-9-17-18)10(2)20-12-6-4-11(15)5-7-12/h4-10H,3H2,1-2H3,(H,16,19)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=70.2258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.754 g/mol  logS: -3.30337  SlogP: 3.3496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819536  Sterimol/B1: 2.69505  Sterimol/B2: 3.33333  Sterimol/B3: 4.47053
  Sterimol/B4: 7.48065  Sterimol/L: 15.7321 
 
 Surface and Volume Properties
  Accessible surface: 540.359  Positive charged surface: 322.063  Negative charged surface: 218.297  Volume: 272.375
  Hydrophobic surface: 438.555  Hydrophilic surface: 101.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.