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NCID-ZINC01562363

 MMsINC code: MMs02224343
Type: Tautomer
Formula: C11H18N6
SMILES:   n1cnc2n(ncc2c1N)CCN(CC)CC
InChI:   InChI=1/C11H18N6/c1-3-16(4-2)5-6-17-11-9(7-15-17)10(12)13-8-14-11/h7-8H,3-6H2,1-2H3,(H2,12,13,14)

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Potential Energy
Epot(MMFF94)=32.8964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.307 g/mol  logS: -1.81342  SlogP: 1.0167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714028  Sterimol/B1: 2.18993  Sterimol/B2: 2.77786  Sterimol/B3: 3.89514
  Sterimol/B4: 6.34729  Sterimol/L: 14.357 
 
 Surface and Volume Properties
  Accessible surface: 472.633  Positive charged surface: 372.415  Negative charged surface: 94.5064  Volume: 233.875
  Hydrophobic surface: 284.628  Hydrophilic surface: 188.005
 
 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:


MMs02224342
NCID-ZINC01562363