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PUBCHEM-ZINC06545856

 MMsINC code: MMs03789259
Type: Neutral
Formula: C16H16N5+
SMILES:   [n+]1([nH]cc(C#N)c1N)-c1nc2c(cc(cc2C)C)c(c1)C
InChI:   InChI=1/C16H15N5/c1-9-4-11(3)15-13(5-9)10(2)6-14(20-15)21-16(18)12(7-17)8-19-21/h4-6,8H,1-3H3,(H2,18,19)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.339 g/mol  logS: -3.90558  SlogP: 2.21874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236336  Sterimol/B1: 2.76232  Sterimol/B2: 2.92  Sterimol/B3: 4.90665
  Sterimol/B4: 5.88969  Sterimol/L: 15.7112 
 
 Surface and Volume Properties
  Accessible surface: 517.482  Positive charged surface: 306.721  Negative charged surface: 205.451  Volume: 273.75
  Hydrophobic surface: 327.069  Hydrophilic surface: 190.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.