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PUBCHEM-ZINC04258337

MMsINC code: MMs03107770

Type: Neutral
Formula: C17H13N5
SMILES:   n1cncc(-c2cc(ccc2)C#N)c1NCc1cccnc1
InChI:   InChI=1/C17H13N5/c18-8-13-3-1-5-15(7-13)16-11-20-12-22-17(16)21-10-14-4-2-6-19-9-14/h1-7,9,11-12H,10H2,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=63.3779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.326 g/mol  logS: -3.68253  SlogP: 3.28878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122575  Sterimol/B1: 2.15395  Sterimol/B2: 3.14002  Sterimol/B3: 5.19348
  Sterimol/B4: 8.80443  Sterimol/L: 13.8912 
 
 Surface and Volume Properties
  Accessible surface: 531.823  Positive charged surface: 354.089  Negative charged surface: 174.045  Volume: 280.25
  Hydrophobic surface: 367.397  Hydrophilic surface: 164.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.