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CHEMBRIDGE-ZINC04729982

 MMsINC code: MMs00781029
Type: Neutral
Formula: C15H17N4+
SMILES:   [nH+]1ccc(NCc2ccccc2)c(C#N)c1N(C)C
InChI:   InChI=1/C15H16N4/c1-19(2)15-13(10-16)14(8-9-17-15)18-11-12-6-4-3-5-7-12/h3-9H,11H2,1-2H3,(H,17,18)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.329 g/mol  logS: -2.25631  SlogP: 2.31688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689821  Sterimol/B1: 2.71937  Sterimol/B2: 2.98325  Sterimol/B3: 4.43138
  Sterimol/B4: 6.85041  Sterimol/L: 15.3604 
 
 Surface and Volume Properties
  Accessible surface: 514.167  Positive charged surface: 371.486  Negative charged surface: 142.681  Volume: 266.625
  Hydrophobic surface: 408.777  Hydrophilic surface: 105.39
 
 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


MMs00781030
CHEMBRIDGE-ZINC04729982