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ASINEX-ZINC03946919

 MMsINC code: MMs00294642
Type: Neutral
Formula: C17H14N3+
SMILES:   [nH+]1c2c([nH]c1/C(=C/c1ccc(cc1)C)/C#N)cccc2
InChI:   InChI=1/C17H13N3/c1-12-6-8-13(9-7-12)10-14(11-18)17-19-15-4-2-3-5-16(15)20-17/h2-10H,1H3,(H,19,20)/p+1/b14-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.32 g/mol  logS: -4.72017  SlogP: 3.3546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384687  Sterimol/B1: 3.46604  Sterimol/B2: 3.58894  Sterimol/B3: 4.12129
  Sterimol/B4: 4.83809  Sterimol/L: 17.046 
 
 Surface and Volume Properties
  Accessible surface: 518.811  Positive charged surface: 305.09  Negative charged surface: 213.722  Volume: 267.625
  Hydrophobic surface: 397.56  Hydrophilic surface: 121.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00294643
ASINEX-ZINC03946919