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NCID-ZINC04691966

 MMsINC code: MMs02393592
Type: Tautomer
Formula: C17H34ClN7
SMILES:   Clc1nc(nc(n1)NCCCN(CC)CC)NCCCN(CC)CC
InChI:   InChI=1/C17H34ClN7/c1-5-24(6-2)13-9-11-19-16-21-15(18)22-17(23-16)20-12-10-14-25(7-3)8-4/h5-14H2,1-4H3,(H2,19,20,21,22,23)

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Potential Energy
Epot(MMFF94)=-46.3254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.961 g/mol  logS: -4.09079  SlogP: 2.8126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212113  Sterimol/B1: 2.57505  Sterimol/B2: 3.8507  Sterimol/B3: 4.26344
  Sterimol/B4: 8.40269  Sterimol/L: 21.9306 
 
 Surface and Volume Properties
  Accessible surface: 754.553  Positive charged surface: 559.279  Negative charged surface: 195.274  Volume: 384.375
  Hydrophobic surface: 552.932  Hydrophilic surface: 201.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs02393591
NCID-ZINC04691966