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PUBCHEM-ZINC00585999

 MMsINC code: MMs02710875
Type: Neutral
Formula: C20H17F2N5O2
SMILES:   Fc1c(C)c(F)c(Oc2cc(ccc2)C(N)=N)nc1Oc1cc(ccc1)C(N)=N
InChI:   InChI=1/C20H17F2N5O2/c1-10-15(21)19(28-13-6-2-4-11(8-13)17(23)24)27-20(16(10)22)29-14-7-3-5-12(9-14)18(25)26/h2-9H,1H3,(H3,23,24)(H3,25,26)

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Potential Energy
Epot(MMFF94)=121.999 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.385 g/mol  logS: -5.97087  SlogP: 3.82096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524886  Sterimol/B1: 2.95842  Sterimol/B2: 3.11885  Sterimol/B3: 3.56112
  Sterimol/B4: 11.4371  Sterimol/L: 14.0237 
 
 Surface and Volume Properties
  Accessible surface: 598.064  Positive charged surface: 336.609  Negative charged surface: 261.455  Volume: 346.75
  Hydrophobic surface: 354.507  Hydrophilic surface: 243.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Ions/Tautomers related molecules


MMs02710876
PUBCHEM-ZINC00585999