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NCID-ZINC04353489

 MMsINC code: MMs02383831
Type: Neutral
Formula: C11H19N6+
SMILES:   [NH+](CCNc1ncnc2[nH]ncc12)(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)/p+1

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Potential Energy
Epot(MMFF94)=33.9382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.315 g/mol  logS: -1.9706  SlogP: -0.3105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740176  Sterimol/B1: 2.02154  Sterimol/B2: 3.31917  Sterimol/B3: 5.2387
  Sterimol/B4: 5.25227  Sterimol/L: 15.2258 
 
 Surface and Volume Properties
  Accessible surface: 478.339  Positive charged surface: 377.792  Negative charged surface: 95.1246  Volume: 240.375
  Hydrophobic surface: 271.423  Hydrophilic surface: 206.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02383832
NCID-ZINC04353489