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CHEMDIV-ZINC06721358

 MMsINC code: MMs01000894
Type: Tautomer
Formula: C11H18N6+2
SMILES:   [nH+]1c2ncnc(N3CC[NH+](CC3)CC)c2[nH]c1
InChI:   InChI=1/C11H16N6/c1-2-16-3-5-17(6-4-16)11-9-10(13-7-12-9)14-8-15-11/h7-8H,2-6H2,1H3,(H,12,13,14,15)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.307 g/mol  logS: -2.03577  SlogP: -1.5032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560273  Sterimol/B1: 3.27248  Sterimol/B2: 3.35533  Sterimol/B3: 3.81129
  Sterimol/B4: 5.6134  Sterimol/L: 14.145 
 
 Surface and Volume Properties
  Accessible surface: 453.075  Positive charged surface: 402.321  Negative charged surface: 50.7536  Volume: 232.625
  Hydrophobic surface: 236.289  Hydrophilic surface: 216.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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:


MMs01000893
CHEMDIV-ZINC06721358