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NCID-ZINC01698532

 MMsINC code: MMs02328808
Type: Neutral
Formula: C6H9ClN4
SMILES:   Clc1nc(nc(N(C)C)c1)N
InChI:   InChI=1/C6H9ClN4/c1-11(2)5-3-4(7)9-6(8)10-5/h3H,1-2H3,(H2,8,9,10)

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Potential Energy
Epot(MMFF94)=-21.0361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.619 g/mol  logS: -1.89458  SlogP: 0.7782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325362  Sterimol/B1: 2.33927  Sterimol/B2: 2.4915  Sterimol/B3: 4.42616
  Sterimol/B4: 4.85539  Sterimol/L: 10.2296 
 
 Surface and Volume Properties
  Accessible surface: 356.286  Positive charged surface: 245.267  Negative charged surface: 111.019  Volume: 155.125
  Hydrophobic surface: 238.135  Hydrophilic surface: 118.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.