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IFLAB-ZINC02719645

 MMsINC code: MMs02001396
Type: Tautomer
Formula: C15H24N6
SMILES:   [nH]1c2ncnc(NCCCN3CCCCC3CC)c2nc1
InChI:   InChI=1/C15H24N6/c1-2-12-6-3-4-8-21(12)9-5-7-16-14-13-15(18-10-17-13)20-11-19-14/h10-12H,2-9H2,1H3,(H2,16,17,18,19,20)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=42.6269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.399 g/mol  logS: -2.96245  SlogP: 2.4194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636466  Sterimol/B1: 1.96941  Sterimol/B2: 2.45685  Sterimol/B3: 5.09188
  Sterimol/B4: 6.56533  Sterimol/L: 16.6675 
 
 Surface and Volume Properties
  Accessible surface: 554.942  Positive charged surface: 464.772  Negative charged surface: 90.1701  Volume: 293.25
  Hydrophobic surface: 400.271  Hydrophilic surface: 154.671
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02001394
IFLAB-ZINC02719645