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COMGENEX-ZINC06712727

 MMsINC code: MMs01192052
Type: Neutral
Formula: C23H19FN4O3
SMILES:   Fc1ccccc1C(=O)NCCc1nc2cc(ccc2n1Cc1ccncc1)C(O)=O
InChI:   InChI=1/C23H19FN4O3/c24-18-4-2-1-3-17(18)22(29)26-12-9-21-27-19-13-16(23(30)31)5-6-20(19)28(21)14-15-7-10-25-11-8-15/h1-8,10-11,13H,9,12,14H2,(H,26,29)(H,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.428 g/mol  logS: -4.28005  SlogP: 3.55577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456038  Sterimol/B1: 2.56143  Sterimol/B2: 4.45378  Sterimol/B3: 6.06335
  Sterimol/B4: 6.26509  Sterimol/L: 19.8966 
 
 Surface and Volume Properties
  Accessible surface: 685.045  Positive charged surface: 412.207  Negative charged surface: 272.838  Volume: 383.375
  Hydrophobic surface: 498.212  Hydrophilic surface: 186.833
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01192053
COMGENEX-ZINC06712727