MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01719936

Type: Neutral
Formula: C₁₇H₁₇F₂N₃O₄

SMILES:

FC(F)Oc1ccc(cc1)C1(NC(=O)N(Cc2c(noc2C)C)C1=O)C

InChI:

InChI=1/C17H17F2N3O4/c1-9-13(10(2)26-21-9)8-22-14(23)17(3,20-16(22)24)11-4-6-12(7-5-11)25-15(18)19/h4-7,15H,8H2,1-3H3,(H,20,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2849 kcal/mol

Physical Properties
Molecular Weight: 365.336 g/mol	logS: -3.30488	SlogP: 3.85784	Reactive groups: 0

Topological Properties
Globularity: 0.234354	Sterimol/B1: 2.52215	Sterimol/B2: 4.79802	Sterimol/B3: 5.40339
Sterimol/B4: 6.19356	Sterimol/L: 14.2567

Surface and Volume Properties
Accessible surface: 550.216	Positive charged surface: 289.148	Negative charged surface: 261.068	Volume: 311.875
Hydrophobic surface: 347.28	Hydrophilic surface: 202.936

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.