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CHEMDIV-ZINC02926124

 MMsINC code: MMs00892422
Type: Neutral
Formula: C17H15F2N3O2
SMILES:   Fc1cc(F)ccc1-n1c2c(nc1)cc(cc2)C(=O)NCCOC
InChI:   InChI=1/C17H15F2N3O2/c1-24-7-6-20-17(23)11-2-4-16-14(8-11)21-10-22(16)15-5-3-12(18)9-13(15)19/h2-5,8-10H,6-7H2,1H3,(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.322 g/mol  logS: -4.40118  SlogP: 2.6799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421251  Sterimol/B1: 2.18535  Sterimol/B2: 2.74743  Sterimol/B3: 4.45762
  Sterimol/B4: 7.50816  Sterimol/L: 16.6354 
 
 Surface and Volume Properties
  Accessible surface: 570.152  Positive charged surface: 358.575  Negative charged surface: 211.578  Volume: 295.125
  Hydrophobic surface: 492.669  Hydrophilic surface: 77.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.