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NCID-ZINC01615471

 MMsINC code: MMs02265129
Type: Neutral
Formula: C13H17Cl2N3O
SMILES:   Clc1nc(Cl)nc2c1CC(CC2)C(=O)N(CC)CC
InChI:   InChI=1/C13H17Cl2N3O/c1-3-18(4-2)12(19)8-5-6-10-9(7-8)11(14)17-13(15)16-10/h8H,3-7H2,1-2H3/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=30.3349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.205 g/mol  logS: -3.72039  SlogP: 2.75664  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0793809  Sterimol/B1: 2.80058  Sterimol/B2: 3.40495  Sterimol/B3: 3.46738
  Sterimol/B4: 6.07771  Sterimol/L: 15.5832 
 
 Surface and Volume Properties
  Accessible surface: 495.815  Positive charged surface: 265.957  Negative charged surface: 229.858  Volume: 268.125
  Hydrophobic surface: 388.655  Hydrophilic surface: 107.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.