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NCID-ZINC04776848

 MMsINC code: MMs02404649
Type: Neutral
Formula: C18H10ClF3N2O3
SMILES:   Clc1ccc(cc1N=Nc1c2c(cc(C(O)=O)c1O)cccc2)C(F)(F)F
InChI:   InChI=1/C18H10ClF3N2O3/c19-13-6-5-10(18(20,21)22)8-14(13)23-24-15-11-4-2-1-3-9(11)7-12(16(15)25)17(26)27/h1-8,25H,(H,26,27)/b24-23+

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Potential Energy
Epot(MMFF94)=111.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.736 g/mol  logS: -6.55385  SlogP: 6.6427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00656449  Sterimol/B1: 2.1573  Sterimol/B2: 2.63251  Sterimol/B3: 2.81798
  Sterimol/B4: 8.97043  Sterimol/L: 14.5125 
 
 Surface and Volume Properties
  Accessible surface: 575.687  Positive charged surface: 222.424  Negative charged surface: 342.192  Volume: 312.5
  Hydrophobic surface: 365.333  Hydrophilic surface: 210.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02404650
NCID-ZINC04776848