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ASINEX-ZINC04838533

 MMsINC code: MMs00376722
Type: Neutral
Formula: C12H22ClN5
SMILES:   Clc1nc(nc(n1)NCCCCCC)NC(C)C
InChI:   InChI=1/C12H22ClN5/c1-4-5-6-7-8-14-11-16-10(13)17-12(18-11)15-9(2)3/h9H,4-8H2,1-3H3,(H2,14,15,16,17,18)

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Potential Energy
Epot(MMFF94)=-62.6177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.796 g/mol  logS: -5.31169  SlogP: 3.3375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0231148  Sterimol/B1: 2.96688  Sterimol/B2: 3.25271  Sterimol/B3: 3.26014
  Sterimol/B4: 6.33563  Sterimol/L: 19.3025 
 
 Surface and Volume Properties
  Accessible surface: 566.891  Positive charged surface: 391.145  Negative charged surface: 175.746  Volume: 274.75
  Hydrophobic surface: 407.447  Hydrophilic surface: 159.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.