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IFLAB-ZINC00150093

 MMsINC code: MMs01976099
Type: Tautomer
Formula: C12H22N4
SMILES:   n1c(cc(nc1NCCN(CC)CC)C)C
InChI:   InChI=1/C12H22N4/c1-5-16(6-2)8-7-13-12-14-10(3)9-11(4)15-12/h9H,5-8H2,1-4H3,(H,13,14,15)

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Potential Energy
Epot(MMFF94)=13.3994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.336 g/mol  logS: -1.86503  SlogP: 1.84714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598598  Sterimol/B1: 2.3459  Sterimol/B2: 2.38039  Sterimol/B3: 4.81847
  Sterimol/B4: 6.43378  Sterimol/L: 14.3012 
 
 Surface and Volume Properties
  Accessible surface: 518.192  Positive charged surface: 393.282  Negative charged surface: 124.91  Volume: 245.625
  Hydrophobic surface: 422.84  Hydrophilic surface: 95.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01976098
IFLAB-ZINC00150093