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PUBCHEM-ZINC06295062

 MMsINC code: MMs03663785
Type: Ionized
Formula: C13H17ClN3O+
SMILES:   Clc1ccc(cc1)-c1[nH]ncc1C[NH2+]CC(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)/p+1/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=24.5323 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.752 g/mol  logS: -2.79117  SlogP: 1.4407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165784  Sterimol/B1: 3.39013  Sterimol/B2: 3.90018  Sterimol/B3: 6.00853
  Sterimol/B4: 6.62903  Sterimol/L: 12.0683 
 
 Surface and Volume Properties
  Accessible surface: 487.513  Positive charged surface: 319.576  Negative charged surface: 167.937  Volume: 256.125
  Hydrophobic surface: 362.467  Hydrophilic surface: 125.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03663784
PUBCHEM-ZINC06295062