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ASINEX-ZINC01556538

 MMsINC code: MMs00255262
Type: Neutral
Formula: C11H13N4+
SMILES:   [nH+]1ccc(N(CCC#N)CCC#N)cc1
InChI:   InChI=1/C11H12N4/c12-5-1-9-15(10-2-6-13)11-3-7-14-8-4-11/h3-4,7-8H,1-2,9-10H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.253 g/mol  logS: -0.54834  SlogP: 1.13447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122055  Sterimol/B1: 2.56643  Sterimol/B2: 3.44702  Sterimol/B3: 5.2814
  Sterimol/B4: 7.48944  Sterimol/L: 10.4014 
 
 Surface and Volume Properties
  Accessible surface: 437.825  Positive charged surface: 315.7  Negative charged surface: 122.124  Volume: 211.625
  Hydrophobic surface: 193.718  Hydrophilic surface: 244.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs00255263
ASINEX-ZINC01556538