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ASINEX-ZINC04503462

 MMsINC code: MMs00344884
Type: Neutral
Formula: C8H13ClN4
SMILES:   Clc1nc(NCC)cc(n1)NCC
InChI:   InChI=1/C8H13ClN4/c1-3-10-6-5-7(11-4-2)13-8(9)12-6/h5H,3-4H2,1-2H3,(H2,10,11,12,13)

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Potential Energy
Epot(MMFF94)=-13.4946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.673 g/mol  logS: -2.49363  SlogP: 1.9936  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0310793  Sterimol/B1: 2.37462  Sterimol/B2: 2.37625  Sterimol/B3: 2.57477
  Sterimol/B4: 8.35736  Sterimol/L: 11.7788 
 
 Surface and Volume Properties
  Accessible surface: 425.103  Positive charged surface: 266.417  Negative charged surface: 158.686  Volume: 190.125
  Hydrophobic surface: 267.146  Hydrophilic surface: 157.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.