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IBS-ZINC00197962

 MMsINC code: MMs01732193
Type: Neutral
Formula: C12H18N4+2
SMILES:   [nH+]1ccc2n(c[nH+]c2c1N1CCCCC1)C
InChI:   InChI=1/C12H16N4/c1-15-9-14-11-10(15)5-6-13-12(11)16-7-3-2-4-8-16/h5-6,9H,2-4,7-8H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.304 g/mol  logS: -1.38449  SlogP: 1.156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741581  Sterimol/B1: 3.14156  Sterimol/B2: 3.54935  Sterimol/B3: 3.82228
  Sterimol/B4: 5.95531  Sterimol/L: 12.5791 
 
 Surface and Volume Properties
  Accessible surface: 437.734  Positive charged surface: 398.439  Negative charged surface: 39.2958  Volume: 226.75
  Hydrophobic surface: 311.471  Hydrophilic surface: 126.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs01732194
IBS-ZINC00197962