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CHEMSTAR-ZINC02605638

 MMsINC code: MMs01081741
Type: Neutral
Formula: C16H17N4+
SMILES:   [nH+]1ccn(c1)Cc1c2c(n(CCC#N)c1C)cccc2
InChI:   InChI=1/C16H16N4/c1-13-15(11-19-10-8-18-12-19)14-5-2-3-6-16(14)20(13)9-4-7-17/h2-3,5-6,8,10,12H,4,9,11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.34 g/mol  logS: -2.38321  SlogP: 3.0601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161839  Sterimol/B1: 2.04778  Sterimol/B2: 2.62375  Sterimol/B3: 5.13261
  Sterimol/B4: 8.4291  Sterimol/L: 15.0546 
 
 Surface and Volume Properties
  Accessible surface: 507.781  Positive charged surface: 364.91  Negative charged surface: 139.965  Volume: 274.875
  Hydrophobic surface: 325.065  Hydrophilic surface: 182.716
 
 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


MMs01081742
CHEMSTAR-ZINC02605638