MMsINC Database Search


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

MMsINC code: MMs01938031

Type: Neutral
Formula: C₁₉H₁₇F₃N₄O₃

SMILES:

FC(F)(F)C1(N=C(N(Cc2cccnc2)C1=O)c1ccccc1)NC(OCC)=O

InChI:

InChI=1/C19H17F3N4O3/c1-2-29-17(28)25-18(19(20,21)22)16(27)26(12-13-7-6-10-23-11-13)15(24-18)14-8-4-3-5-9-14/h3-11H,2,12H2,1H3,(H,25,28)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6312 kcal/mol

Physical Properties
Molecular Weight: 406.364 g/mol	logS: -4.28125	SlogP: 3.5616	Reactive groups: 1

Topological Properties
Globularity: 0.159407	Sterimol/B1: 3.24913	Sterimol/B2: 5.71781	Sterimol/B3: 5.94278
Sterimol/B4: 6.2769	Sterimol/L: 16.4474

Surface and Volume Properties
Accessible surface: 622.199	Positive charged surface: 363.308	Negative charged surface: 258.892	Volume: 345.875
Hydrophobic surface: 425.154	Hydrophilic surface: 197.045

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.