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PEAKDALE-ZINC01738938

MMsINC code: MMs02614541

Type: Tautomer
Formula: C21H19FN6
SMILES:   Fc1ccc(cc1)-c1nc(nc(NCCCn2ccnc2)c1)-c1ccncc1
InChI:   InChI=1/C21H19FN6/c22-18-4-2-16(3-5-18)19-14-20(25-8-1-12-28-13-11-24-15-28)27-21(26-19)17-6-9-23-10-7-17/h2-7,9-11,13-15H,1,8,12H2,(H,25,26,27)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=49.574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.423 g/mol  logS: -5.00748  SlogP: 4.3098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212371  Sterimol/B1: 3.47432  Sterimol/B2: 3.74309  Sterimol/B3: 5.12376
  Sterimol/B4: 9.88228  Sterimol/L: 18.346 
 
 Surface and Volume Properties
  Accessible surface: 662.318  Positive charged surface: 440.391  Negative charged surface: 210.856  Volume: 359.125
  Hydrophobic surface: 554.003  Hydrophilic surface: 108.315
 
 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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MMs02614540
PEAKDALE-ZINC01738938