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PUBCHEM-ZINC05890661

 MMsINC code: MMs03431506
Type: Neutral
Formula: C21H23FN4O2
SMILES:   Fc1cc2[nH]c(nc2cc1C(N)=N)-c1cccc(OC2CCCCC2C)c1O
InChI:   InChI=1/C21H23FN4O2/c1-11-5-2-3-7-17(11)28-18-8-4-6-12(19(18)27)21-25-15-9-13(20(23)24)14(22)10-16(15)26-21/h4,6,8-11,17,27H,2-3,5,7H2,1H3,(H3,23,24)(H,25,26)/t11-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.439 g/mol  logS: -6.59944  SlogP: 4.31617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366231  Sterimol/B1: 2.16629  Sterimol/B2: 3.01795  Sterimol/B3: 5.78768
  Sterimol/B4: 7.10993  Sterimol/L: 19.7609 
 
 Surface and Volume Properties
  Accessible surface: 636.878  Positive charged surface: 420.036  Negative charged surface: 216.842  Volume: 357.25
  Hydrophobic surface: 437.498  Hydrophilic surface: 199.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03431507
PUBCHEM-ZINC05890661