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NIH-ZINC00028094

 MMsINC code: MMs02520099
Type: Neutral
Formula: C15H14N3+
SMILES:   [nH+]1c(cc(-c2ccccc2)c(C#N)c1N)C1CC1
InChI:   InChI=1/C15H13N3/c16-9-13-12(10-4-2-1-3-5-10)8-14(11-6-7-11)18-15(13)17/h1-5,8,11H,6-7H2,(H2,17,18)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.298 g/mol  logS: -3.52669  SlogP: 2.49898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106319  Sterimol/B1: 3.60256  Sterimol/B2: 3.72589  Sterimol/B3: 3.76524
  Sterimol/B4: 6.52369  Sterimol/L: 13.7264 
 
 Surface and Volume Properties
  Accessible surface: 477.637  Positive charged surface: 304.217  Negative charged surface: 172.636  Volume: 244
  Hydrophobic surface: 303.44  Hydrophilic surface: 174.197
 
 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


MMs02520100
NIH-ZINC00028094