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KEYORGANICS-ZINC04106779

 MMsINC code: MMs02123600
Type: Neutral
Formula: C18H11F6N3O4
SMILES:   FC(F)(F)Oc1cc(Oc2ncnc(Oc3cc(OC(F)(F)F)ccc3)c2N)ccc1
InChI:   InChI=1/C18H11F6N3O4/c19-17(20,21)30-12-5-1-3-10(7-12)28-15-14(25)16(27-9-26-15)29-11-4-2-6-13(8-11)31-18(22,23)24/h1-9H,25H2

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Potential Energy
Epot(MMFF94)=126.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.291 g/mol  logS: -6.57522  SlogP: 6.2804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624003  Sterimol/B1: 2.44285  Sterimol/B2: 3.28934  Sterimol/B3: 5.52006
  Sterimol/B4: 6.20355  Sterimol/L: 19.9671 
 
 Surface and Volume Properties
  Accessible surface: 648.623  Positive charged surface: 299.339  Negative charged surface: 349.284  Volume: 333.875
  Hydrophobic surface: 307.255  Hydrophilic surface: 341.368
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.