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PUBCHEM-ZINC00505587

 MMsINC code: MMs02694941
Type: Neutral
Formula: C16H17N5
SMILES:   n1n(c(\N=C\N2CCCCC2)c(c1)C#N)-c1ccccc1
InChI:   InChI=1/C16H17N5/c17-11-14-12-19-21(15-7-3-1-4-8-15)16(14)18-13-20-9-5-2-6-10-20/h1,3-4,7-8,12-13H,2,5-6,9-10H2/b18-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.347 g/mol  logS: -3.04228  SlogP: 2.88968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100267  Sterimol/B1: 2.5252  Sterimol/B2: 3.75839  Sterimol/B3: 3.89239
  Sterimol/B4: 9.50525  Sterimol/L: 13.9327 
 
 Surface and Volume Properties
  Accessible surface: 529.989  Positive charged surface: 347.52  Negative charged surface: 182.469  Volume: 279.25
  Hydrophobic surface: 427.372  Hydrophilic surface: 102.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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.