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MMsINC code: MMs01192717

Type: Neutral
Formula: C₁₉H₁₈FN₃O₃

SMILES:

Fc1cc(ccc1)C(=O)NCc1nc2cc(ccc2n1C(C)C)C(O)=O

InChI:

InChI=1/C19H18FN3O3/c1-11(2)23-16-7-6-13(19(25)26)9-15(16)22-17(23)10-21-18(24)12-4-3-5-14(20)8-12/h3-9,11H,10H2,1-2H3,(H,21,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0042 kcal/mol

Physical Properties
Molecular Weight: 355.369 g/mol	logS: -4.36324	SlogP: 3.7464	Reactive groups: 0

Topological Properties
Globularity: 0.103538	Sterimol/B1: 2.42875	Sterimol/B2: 4.14453	Sterimol/B3: 4.17103
Sterimol/B4: 8.55343	Sterimol/L: 17.8253

Surface and Volume Properties
Accessible surface: 606.493	Positive charged surface: 329.216	Negative charged surface: 277.277	Volume: 326.125
Hydrophobic surface: 398.628	Hydrophilic surface: 207.865

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01192718
COMGENEX-ZINC06722056