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PUBCHEM-ZINC05841449

 MMsINC code: MMs03410985
Type: Neutral
Formula: C11H19ClN6
SMILES:   Clc1nc(nc(n1)N)NCCCN1CCCCC1
InChI:   InChI=1/C11H19ClN6/c12-9-15-10(13)17-11(16-9)14-5-4-8-18-6-2-1-3-7-18/h1-8H2,(H3,13,14,15,16,17)

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Potential Energy
Epot(MMFF94)=-65.4724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.768 g/mol  logS: -3.36086  SlogP: 1.3951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310978  Sterimol/B1: 2.88576  Sterimol/B2: 3.24054  Sterimol/B3: 3.48938
  Sterimol/B4: 5.80782  Sterimol/L: 16.7605 
 
 Surface and Volume Properties
  Accessible surface: 527.343  Positive charged surface: 380.802  Negative charged surface: 146.54  Volume: 253.5
  Hydrophobic surface: 361.686  Hydrophilic surface: 165.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs03410986
PUBCHEM-ZINC05841449