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PEAKDALE-ZINC01496903

MMsINC code: MMs02610170

Type: Neutral
Formula: C17H15N3
SMILES:   n1cc(cnc1NCc1ccccc1)-c1ccccc1
InChI:   InChI=1/C17H15N3/c1-3-7-14(8-4-1)11-18-17-19-12-16(13-20-17)15-9-5-2-6-10-15/h1-10,12-13H,11H2,(H,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=44.6901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.328 g/mol  logS: -4.88022  SlogP: 4.0221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344174  Sterimol/B1: 3.50407  Sterimol/B2: 3.61715  Sterimol/B3: 3.61861
  Sterimol/B4: 4.03568  Sterimol/L: 18.3425 
 
 Surface and Volume Properties
  Accessible surface: 522.859  Positive charged surface: 314.38  Negative charged surface: 197.102  Volume: 268.75
  Hydrophobic surface: 467.219  Hydrophilic surface: 55.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.