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CHEMDIV-ZINC06748979

 MMsINC code: MMs01011404
Type: Neutral
Formula: C19H11ClFN3O2
SMILES:   Clc1ccc(cc1)-c1[nH]nc2nc(cc(c12)C(O)=O)-c1cc(F)ccc1
InChI:   InChI=1/C19H11ClFN3O2/c20-12-6-4-10(5-7-12)17-16-14(19(25)26)9-15(22-18(16)24-23-17)11-2-1-3-13(21)8-11/h1-9H,(H,25,26)(H,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.767 g/mol  logS: -7.43555  SlogP: 4.7826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234239  Sterimol/B1: 2.97684  Sterimol/B2: 3.07918  Sterimol/B3: 3.92954
  Sterimol/B4: 5.9165  Sterimol/L: 18.0326 
 
 Surface and Volume Properties
  Accessible surface: 560.24  Positive charged surface: 250.184  Negative charged surface: 300.615  Volume: 309.625
  Hydrophobic surface: 401.903  Hydrophilic surface: 158.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01011405
CHEMDIV-ZINC06748979