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CHEMSTAR-ZINC03032764

 MMsINC code: MMs01082776
Type: Neutral
Formula: C14H16N3+
SMILES:   [nH+]1c2c([nH]c1/C(=C\CC(C)C)/C#N)cccc2
InChI:   InChI=1/C14H15N3/c1-10(2)7-8-11(9-15)14-16-12-5-3-4-6-13(12)17-14/h3-6,8,10H,7H2,1-2H3,(H,16,17)/p+1/b11-8-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.3943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.303 g/mol  logS: -4.34482  SlogP: 2.93508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102021  Sterimol/B1: 3.03445  Sterimol/B2: 3.86932  Sterimol/B3: 4.13939
  Sterimol/B4: 6.32252  Sterimol/L: 13.5777 
 
 Surface and Volume Properties
  Accessible surface: 486.124  Positive charged surface: 308.64  Negative charged surface: 177.483  Volume: 240.75
  Hydrophobic surface: 311.524  Hydrophilic surface: 174.6
 
 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


MMs01082777
CHEMSTAR-ZINC03032764