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PUBCHEM-ZINC03795983

 MMsINC code: MMs03076420
Type: Neutral
Formula: C19H18ClF2N3O3
SMILES:   Clc1c2N(C=C(C(O)=O)C(=O)c2cc(F)c1N1CC2(CC2)C(N)C1)C1CC1F
InChI:   InChI=1/C19H18ClF2N3O3/c20-14-15-8(17(26)9(18(27)28)5-25(15)12-4-10(12)21)3-11(22)16(14)24-6-13(23)19(7-24)1-2-19/h3,5,10,12-13H,1-2,4,6-7,23H2,(H,27,28)/t10-,12+,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=216.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.82 g/mol  logS: -4.01849  SlogP: 2.9081  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0746211  Sterimol/B1: 2.8114  Sterimol/B2: 3.89159  Sterimol/B3: 3.97473
  Sterimol/B4: 7.63867  Sterimol/L: 16.1288 
 
 Surface and Volume Properties
  Accessible surface: 591.699  Positive charged surface: 370.569  Negative charged surface: 221.13  Volume: 340.875
  Hydrophobic surface: 331.251  Hydrophilic surface: 260.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.