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KEYORGANICS-ZINC01401487

 MMsINC code: MMs02106782
Type: Neutral
Formula: C14H15N4+
SMILES:   [nH+]1ccc(N(C)C)c(C#N)c1Nc1ccccc1
InChI:   InChI=1/C14H14N4/c1-18(2)13-8-9-16-14(12(13)10-15)17-11-6-4-3-5-7-11/h3-9H,1-2H3,(H,16,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.302 g/mol  logS: -2.31227  SlogP: 2.18198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662111  Sterimol/B1: 2.33244  Sterimol/B2: 3.83513  Sterimol/B3: 4.19001
  Sterimol/B4: 5.95506  Sterimol/L: 14.8421 
 
 Surface and Volume Properties
  Accessible surface: 484.895  Positive charged surface: 343.594  Negative charged surface: 141.301  Volume: 246.375
  Hydrophobic surface: 379.655  Hydrophilic surface: 105.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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


MMs02106783
KEYORGANICS-ZINC01401487