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IFLAB-ZINC05255979

 MMsINC code: MMs02085706
Type: Neutral
Formula: C11H22N6
SMILES:   n1c(nc(nc1NCC)NCC)NC(C)(C)C
InChI:   InChI=1/C11H22N6/c1-6-12-8-14-9(13-7-2)16-10(15-8)17-11(3,4)5/h6-7H2,1-5H3,(H3,12,13,14,15,16,17)

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Potential Energy
Epot(MMFF94)=-59.5014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.339 g/mol  logS: -3.28085  SlogP: 1.9456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.065045  Sterimol/B1: 1.969  Sterimol/B2: 3.62373  Sterimol/B3: 3.62454
  Sterimol/B4: 9.10772  Sterimol/L: 14.312 
 
 Surface and Volume Properties
  Accessible surface: 507.165  Positive charged surface: 393.206  Negative charged surface: 113.96  Volume: 250.625
  Hydrophobic surface: 301.585  Hydrophilic surface: 205.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.