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PUBCHEM-ZINC03706082

 MMsINC code: MMs03051600
Type: Neutral
Formula: C11H18N4
SMILES:   n1c(c2CCNc2nc1N)C(CC)CC
InChI:   InChI=1/C11H18N4/c1-3-7(4-2)9-8-5-6-13-10(8)15-11(12)14-9/h7H,3-6H2,1-2H3,(H3,12,13,14,15)

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Potential Energy
Epot(MMFF94)=-6.61263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.293 g/mol  logS: -2.64932  SlogP: 1.93037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.507174  Sterimol/B1: 2.37872  Sterimol/B2: 3.00583  Sterimol/B3: 6.41715
  Sterimol/B4: 7.35556  Sterimol/L: 10.2442 
 
 Surface and Volume Properties
  Accessible surface: 426.957  Positive charged surface: 339.075  Negative charged surface: 87.8823  Volume: 215.625
  Hydrophobic surface: 234.826  Hydrophilic surface: 192.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.