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PUBCHEM-ZINC06295062

 MMsINC code: MMs03663784
Type: Neutral
Formula: C13H16ClN3O
SMILES:   Clc1ccc(cc1)-c1[nH]ncc1CNCC(O)C
InChI:   InChI=1/C13H16ClN3O/c1-9(18)6-15-7-11-8-16-17-13(11)10-2-4-12(14)5-3-10/h2-5,8-9,15,18H,6-7H2,1H3,(H,16,17)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=49.4634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.744 g/mol  logS: -2.81556  SlogP: 2.4669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082348  Sterimol/B1: 2.8815  Sterimol/B2: 3.36644  Sterimol/B3: 5.91113
  Sterimol/B4: 6.44281  Sterimol/L: 12.7118 
 
 Surface and Volume Properties
  Accessible surface: 491.169  Positive charged surface: 304.73  Negative charged surface: 186.438  Volume: 251.375
  Hydrophobic surface: 355.824  Hydrophilic surface: 135.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03663785
PUBCHEM-ZINC06295062