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CHEMDIV-ZINC03894809

 MMsINC code: MMs00917416
Type: Neutral
Formula: C12H19N6+
SMILES:   [NH+]1(CCCC1)CCCNc1ncnc2[nH]cnc12
InChI:   InChI=1/C12H18N6/c1-2-6-18(5-1)7-3-4-13-11-10-12(15-8-14-10)17-9-16-11/h8-9H,1-7H2,(H2,13,14,15,16,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.9756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.326 g/mol  logS: -2.20731  SlogP: -0.1664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284087  Sterimol/B1: 2.45247  Sterimol/B2: 2.99248  Sterimol/B3: 3.23123
  Sterimol/B4: 6.75008  Sterimol/L: 16.5406 
 
 Surface and Volume Properties
  Accessible surface: 507.203  Positive charged surface: 443.032  Negative charged surface: 64.1709  Volume: 249.125
  Hydrophobic surface: 340.103  Hydrophilic surface: 167.1
 
 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


MMs00917417
CHEMDIV-ZINC03894809