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ENAMINE-ZINC05297766

 MMsINC code: MMs01607356
Type: Neutral
Formula: C17H16N5+
SMILES:   [nH+]1c2c([nH]c1/C(=N/Nc1ccc(cc1)CC)/C#N)cccc2
InChI:   InChI=1/C17H15N5/c1-2-12-7-9-13(10-8-12)21-22-16(11-18)17-19-14-5-3-4-6-15(14)20-17/h3-10,21H,2H2,1H3,(H,19,20)/p+1/b22-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.35 g/mol  logS: -4.89935  SlogP: 2.88415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113284  Sterimol/B1: 2.10393  Sterimol/B2: 3.24141  Sterimol/B3: 3.46912
  Sterimol/B4: 7.434  Sterimol/L: 18.3554 
 
 Surface and Volume Properties
  Accessible surface: 564.135  Positive charged surface: 339.08  Negative charged surface: 225.055  Volume: 290.75
  Hydrophobic surface: 386.788  Hydrophilic surface: 177.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01607357
ENAMINE-ZINC05297766