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PEAKDALE-ZINC01503762

MMsINC code: MMs02613498

Type: Neutral
Formula: C17H16N4
SMILES:   n1c(cc(nc1C)NCc1ccccc1)-c1ncccc1
InChI:   InChI=1/C17H16N4/c1-13-20-16(15-9-5-6-10-18-15)11-17(21-13)19-12-14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=44.0997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.343 g/mol  logS: -3.26149  SlogP: 3.72552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476622  Sterimol/B1: 2.09901  Sterimol/B2: 3.61673  Sterimol/B3: 3.61836
  Sterimol/B4: 9.5075  Sterimol/L: 16.8185 
 
 Surface and Volume Properties
  Accessible surface: 548.899  Positive charged surface: 348.105  Negative charged surface: 200.794  Volume: 279.375
  Hydrophobic surface: 468.598  Hydrophilic surface: 80.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.