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NCID-ZINC04353489

 MMsINC code: MMs02383832
Type: Tautomer
Formula: C11H18N6
SMILES:   [nH]1ncc2c1ncnc2NCCN(CC)CC
InChI:   InChI=1/C11H18N6/c1-3-17(4-2)6-5-12-10-9-7-15-16-11(9)14-8-13-10/h7-8H,3-6H2,1-2H3,(H2,12,13,14,15,16)

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Potential Energy
Epot(MMFF94)=44.1832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.307 g/mol  logS: -1.99499  SlogP: 1.1066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580834  Sterimol/B1: 2.21948  Sterimol/B2: 2.42381  Sterimol/B3: 4.47026
  Sterimol/B4: 6.52487  Sterimol/L: 14.4457 
 
 Surface and Volume Properties
  Accessible surface: 484.029  Positive charged surface: 382.553  Negative charged surface: 96.5358  Volume: 235.625
  Hydrophobic surface: 295.225  Hydrophilic surface: 188.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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:


MMs02383831
NCID-ZINC04353489