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PUBCHEM-ZINC02879126

 MMsINC code: MMs02951648
Type: Neutral
Formula: C21H13Cl2F3N4O2
SMILES:   Clc1cc(Cl)ccc1NC(=O)c1nn2c(N=C(C=C2C(F)(F)F)c2cc(OC)ccc2)c1
InChI:   InChI=1/C21H13Cl2F3N4O2/c1-32-13-4-2-3-11(7-13)16-9-18(21(24,25)26)30-19(27-16)10-17(29-30)20(31)28-15-6-5-12(22)8-14(15)23/h2-10H,1H3,(H,28,31)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.261 g/mol  logS: -7.6948  SlogP: 6.4083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00879345  Sterimol/B1: 2.55  Sterimol/B2: 3.06515  Sterimol/B3: 3.13737
  Sterimol/B4: 8.6843  Sterimol/L: 21.5614 
 
 Surface and Volume Properties
  Accessible surface: 701.753  Positive charged surface: 280.199  Negative charged surface: 421.554  Volume: 382.625
  Hydrophobic surface: 527.183  Hydrophilic surface: 174.57
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.