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ASINEX-ZINC00235510

 MMsINC code: MMs00095595
Type: Neutral
Formula: C16H16N4+2
SMILES:   [nH+]1c2c([nH]c1CCc1[nH+]c3c([nH]1)cccc3)cccc2
InChI:   InChI=1/C16H14N4/c1-2-6-12-11(5-1)17-15(18-12)9-10-16-19-13-7-3-4-8-14(13)20-16/h1-8H,9-10H2,(H,17,18)(H,19,20)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.8075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.332 g/mol  logS: -3.70354  SlogP: 2.06254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124528  Sterimol/B1: 2.57277  Sterimol/B2: 2.89102  Sterimol/B3: 3.30901
  Sterimol/B4: 4.71934  Sterimol/L: 17.5511 
 
 Surface and Volume Properties
  Accessible surface: 532.66  Positive charged surface: 358.554  Negative charged surface: 174.106  Volume: 262.875
  Hydrophobic surface: 390.741  Hydrophilic surface: 141.919
 
 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


MMs00095596
ASINEX-ZINC00235510