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PEAKDALE-ZINC01738972

MMsINC code: MMs02614550

Type: Tautomer
Formula: C17H18FN5
SMILES:   Fc1ccccc1-c1nc(nc(NCCCn2ccnc2)c1)C
InChI:   InChI=1/C17H18FN5/c1-13-21-16(14-5-2-3-6-15(14)18)11-17(22-13)20-7-4-9-23-10-8-19-12-23/h2-3,5-6,8,10-12H,4,7,9H2,1H3,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=34.8189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.364 g/mol  logS: -3.57225  SlogP: 3.55622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280073  Sterimol/B1: 2.21095  Sterimol/B2: 3.54987  Sterimol/B3: 3.66855
  Sterimol/B4: 9.71494  Sterimol/L: 17.8833 
 
 Surface and Volume Properties
  Accessible surface: 586.217  Positive charged surface: 397.245  Negative charged surface: 184.105  Volume: 303.5
  Hydrophobic surface: 482.1  Hydrophilic surface: 104.117
 
 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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MMs02614549
PEAKDALE-ZINC01738972