MMsINC Database Search


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

MMsINC code: MMs01902382

Type: Neutral
Formula: C₁₉H₁₈F₃N₃O₃

SMILES:

FC(F)(F)C1(O)N(N=C(C1)c1ccncc1)C(=O)COc1cc(C)c(cc1)C

InChI:

InChI=1/C19H18F3N3O3/c1-12-3-4-15(9-13(12)2)28-11-17(26)25-18(27,19(20,21)22)10-16(24-25)14-5-7-23-8-6-14/h3-9,27H,10-11H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.233 kcal/mol

Physical Properties
Molecular Weight: 393.365 g/mol	logS: -4.46465	SlogP: 3.38464	Reactive groups: 0

Topological Properties
Globularity: 0.0201343	Sterimol/B1: 3.35963	Sterimol/B2: 3.5184	Sterimol/B3: 4.18922
Sterimol/B4: 7.49977	Sterimol/L: 17.81

Surface and Volume Properties
Accessible surface: 630.973	Positive charged surface: 355.723	Negative charged surface: 275.25	Volume: 339
Hydrophobic surface: 454.313	Hydrophilic surface: 176.66

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.