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ASINEX-ZINC00070914

 MMsINC code: MMs00069048
Type: Neutral
Formula: C18H14N3+
SMILES:   [nH+]1c2c([nH]c1/C(=C\C=C\c1ccccc1)/C#N)cccc2
InChI:   InChI=1/C18H13N3/c19-13-15(10-6-9-14-7-2-1-3-8-14)18-20-16-11-4-5-12-17(16)21-18/h1-12H,(H,20,21)/p+1/b9-6+,15-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.331 g/mol  logS: -5.37897  SlogP: 3.60238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385927  Sterimol/B1: 2.81346  Sterimol/B2: 3.16652  Sterimol/B3: 3.38299
  Sterimol/B4: 8.57532  Sterimol/L: 15.4608 
 
 Surface and Volume Properties
  Accessible surface: 541.778  Positive charged surface: 295.623  Negative charged surface: 246.155  Volume: 280.625
  Hydrophobic surface: 413.061  Hydrophilic surface: 128.717
 
 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


MMs00069049
ASINEX-ZINC00070914