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ASINEX-ZINC00303747

 MMsINC code: MMs00114507
Type: Neutral
Formula: C13H15ClN2O2
SMILES:   Clc1ccc(OCC(O)Cn2ccnc2C)cc1
InChI:   InChI=1/C13H15ClN2O2/c1-10-15-6-7-16(10)8-12(17)9-18-13-4-2-11(14)3-5-13/h2-7,12,17H,8-9H2,1H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=53.4413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.728 g/mol  logS: -2.25187  SlogP: 2.55122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079981  Sterimol/B1: 2.01495  Sterimol/B2: 3.56545  Sterimol/B3: 4.14137
  Sterimol/B4: 6.13209  Sterimol/L: 16.5362 
 
 Surface and Volume Properties
  Accessible surface: 496.59  Positive charged surface: 288.548  Negative charged surface: 208.043  Volume: 249.375
  Hydrophobic surface: 428.747  Hydrophilic surface: 67.843
 
 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.