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NCID-ZINC01669587

 MMsINC code: MMs02305651
Type: Neutral
Formula: C7H9ClN4
SMILES:   Clc1nc(nc(NCC=C)c1)N
InChI:   InChI=1/C7H9ClN4/c1-2-3-10-6-4-5(8)11-7(9)12-6/h2,4H,1,3H2,(H3,9,10,11,12)

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Potential Energy
Epot(MMFF94)=-32.2586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.63 g/mol  logS: -2.25986  SlogP: 1.3101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316461  Sterimol/B1: 2.24906  Sterimol/B2: 3.15967  Sterimol/B3: 3.3849
  Sterimol/B4: 5.69738  Sterimol/L: 12.6183 
 
 Surface and Volume Properties
  Accessible surface: 387.315  Positive charged surface: 210.898  Negative charged surface: 176.417  Volume: 166.625
  Hydrophobic surface: 178.29  Hydrophilic surface: 209.025
 
 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.