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NCID-ZINC01593982

 MMsINC code: MMs02248348
Type: Tautomer
Formula: C15H22N6
SMILES:   [nH]1c2nc(nc(N3CCCCC3)c2nc1)N1CCCCC1
InChI:   InChI=1/C15H22N6/c1-3-7-20(8-4-1)14-12-13(17-11-16-12)18-15(19-14)21-9-5-2-6-10-21/h11H,1-10H2,(H,16,17,18,19)

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Potential Energy
Epot(MMFF94)=99.5684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.383 g/mol  logS: -3.74806  SlogP: 2.3335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542078  Sterimol/B1: 2.42563  Sterimol/B2: 2.57999  Sterimol/B3: 3.87598
  Sterimol/B4: 8.96704  Sterimol/L: 14.2294 
 
 Surface and Volume Properties
  Accessible surface: 528.322  Positive charged surface: 459.294  Negative charged surface: 69.0278  Volume: 282.75
  Hydrophobic surface: 443.763  Hydrophilic surface: 84.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs02248347
NCID-ZINC01593982