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NCID-ZINC01562373

 MMsINC code: MMs02224351
Type: Tautomer
Formula: C12H19ClN6
SMILES:   Clc1nc(NCCN(CC)CC)c2c(n1)n(nc2)C
InChI:   InChI=1/C12H19ClN6/c1-4-19(5-2)7-6-14-10-9-8-15-18(3)11(9)17-12(13)16-10/h8H,4-7H2,1-3H3,(H,14,16,17)

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Potential Energy
Epot(MMFF94)=44.1143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.779 g/mol  logS: -3.22503  SlogP: 2.1296  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0453264  Sterimol/B1: 2.22109  Sterimol/B2: 2.40885  Sterimol/B3: 4.54679
  Sterimol/B4: 7.69955  Sterimol/L: 15.6756 
 
 Surface and Volume Properties
  Accessible surface: 543.818  Positive charged surface: 382.581  Negative charged surface: 155.749  Volume: 270.5
  Hydrophobic surface: 429.967  Hydrophilic surface: 113.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs02224350
NCID-ZINC01562373