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PUBCHEM-ZINC05818866

 MMsINC code: MMs03398035
Type: Neutral
Formula: C13H11ClFN3O2
SMILES:   Clc1cccc(F)c1C1NC(Cc2[nH]cnc12)C(O)=O
InChI:   InChI=1/C13H11ClFN3O2/c14-6-2-1-3-7(15)10(6)12-11-8(16-5-17-11)4-9(18-12)13(19)20/h1-3,5,9,12,18H,4H2,(H,16,17)(H,19,20)/t9-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=72.0088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.701 g/mol  logS: -3.01232  SlogP: 1.98597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164702  Sterimol/B1: 3.67064  Sterimol/B2: 3.81948  Sterimol/B3: 4.57712
  Sterimol/B4: 6.62325  Sterimol/L: 12.7187 
 
 Surface and Volume Properties
  Accessible surface: 459.638  Positive charged surface: 276.343  Negative charged surface: 183.295  Volume: 242
  Hydrophobic surface: 316.968  Hydrophilic surface: 142.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.