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PUBCHEM-ZINC06191266

 MMsINC code: MMs03591463
Type: Neutral
Formula: C23H14FN5O2
SMILES:   Fc1cc2c([nH]c(O)c2N=NC(=O)c2cc(nc3c2cccc3)-c2ncccc2)cc1
InChI:   InChI=1/C23H14FN5O2/c24-13-8-9-18-16(11-13)21(23(31)27-18)28-29-22(30)15-12-20(19-7-3-4-10-25-19)26-17-6-2-1-5-14(15)17/h1-12,27,31H/b29-28+

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Potential Energy
Epot(MMFF94)=127.976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.396 g/mol  logS: -5.8376  SlogP: 5.5469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00097616  Sterimol/B1: 2.20851  Sterimol/B2: 2.23506  Sterimol/B3: 2.53478
  Sterimol/B4: 11.5041  Sterimol/L: 17.7825 
 
 Surface and Volume Properties
  Accessible surface: 654.11  Positive charged surface: 339.972  Negative charged surface: 302.64  Volume: 362.75
  Hydrophobic surface: 530.946  Hydrophilic surface: 123.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.