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ASINEX-ZINC04917684

 MMsINC code: MMs00404484
Type: Neutral
Formula: C8H12ClN5
SMILES:   Clc1nc(nc(n1)NCC=C)N(C)C
InChI:   InChI=1/C8H12ClN5/c1-4-5-10-7-11-6(9)12-8(13-7)14(2)3/h4H,1,5H2,2-3H3,(H,10,11,12,13)

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Potential Energy
Epot(MMFF94)=-52.7149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.672 g/mol  logS: -3.20981  SlogP: 1.1889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304581  Sterimol/B1: 1.969  Sterimol/B2: 2.69528  Sterimol/B3: 2.74481
  Sterimol/B4: 7.93876  Sterimol/L: 13.957 
 
 Surface and Volume Properties
  Accessible surface: 443.065  Positive charged surface: 302.015  Negative charged surface: 141.05  Volume: 199.875
  Hydrophobic surface: 317.013  Hydrophilic surface: 126.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.