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ASINEX-ZINC04454003

 MMsINC code: MMs00337976
Type: Neutral
Formula: C17H14N3+
SMILES:   [nH+]1c2c([nH]c1/C(=C\c1ccccc1)/C#N)cc(cc2)C
InChI:   InChI=1/C17H13N3/c1-12-7-8-15-16(9-12)20-17(19-15)14(11-18)10-13-5-3-2-4-6-13/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)=43.515 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: 0.0388207  Sterimol/B1: 3.35054  Sterimol/B2: 3.7105  Sterimol/B3: 4.29832
  Sterimol/B4: 4.89061  Sterimol/L: 17.2349 
 
 Surface and Volume Properties
  Accessible surface: 520.881  Positive charged surface: 303.17  Negative charged surface: 217.711  Volume: 270
  Hydrophobic surface: 397.64  Hydrophilic surface: 123.241
 
 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


MMs00337977
ASINEX-ZINC04454003