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NCID-ZINC01718452

 MMsINC code: MMs02343804
Type: Neutral
Formula: C12H21N6+
SMILES:   [NH+](CCCNc1nc(nc2n(ncc12)C)C)(C)C
InChI:   InChI=1/C12H20N6/c1-9-15-11(13-6-5-7-17(2)3)10-8-14-18(4)12(10)16-9/h8H,5-7H2,1-4H3,(H,13,15,16)/p+1

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Potential Energy
Epot(MMFF94)=19.8032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.342 g/mol  logS: -1.40425  SlogP: -0.02258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271402  Sterimol/B1: 1.969  Sterimol/B2: 3.0634  Sterimol/B3: 3.17751
  Sterimol/B4: 7.81498  Sterimol/L: 16.4296 
 
 Surface and Volume Properties
  Accessible surface: 528.803  Positive charged surface: 463.282  Negative charged surface: 59.4342  Volume: 261.25
  Hydrophobic surface: 403.782  Hydrophilic surface: 125.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs02343805
NCID-ZINC01718452