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PUBCHEM-ZINC05929702

 MMsINC code: MMs03448619
Type: Neutral
Formula: C19H21ClFN3O3
SMILES:   Clc1c2N(C=C(C(O)=O)C(=O)c2cc(F)c1N1CC(NC(C1)C)C)C1CC1
InChI:   InChI=1/C19H21ClFN3O3/c1-9-6-23(7-10(2)22-9)17-14(21)5-12-16(15(17)20)24(11-3-4-11)8-13(18(12)25)19(26)27/h5,8-11,22H,3-4,6-7H2,1-2H3,(H,26,27)/t9-,10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=197.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.846 g/mol  logS: -4.1233  SlogP: 2.7993  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.121359  Sterimol/B1: 2.31433  Sterimol/B2: 5.08834  Sterimol/B3: 5.28143
  Sterimol/B4: 7.26051  Sterimol/L: 15.7644 
 
 Surface and Volume Properties
  Accessible surface: 598.009  Positive charged surface: 380.862  Negative charged surface: 217.147  Volume: 343.875
  Hydrophobic surface: 374.232  Hydrophilic surface: 223.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.