MMsINC Database Search


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

MMsINC code: MMs00205149

Type: Neutral
Formula: C₁₇H₁₄F₃N₃O₃

SMILES:

FC(F)(F)C1(O)N(N=C(C1)c1cccnc1)C(=O)COc1ccccc1

InChI:

InChI=1/C17H14F3N3O3/c18-17(19,20)16(25)9-14(12-5-4-8-21-10-12)22-23(16)15(24)11-26-13-6-2-1-3-7-13/h1-8,10,25H,9,11H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.082 kcal/mol

Physical Properties
Molecular Weight: 365.311 g/mol	logS: -3.51681	SlogP: 2.7678	Reactive groups: 0

Topological Properties
Globularity: 0.026531	Sterimol/B1: 3.34422	Sterimol/B2: 3.53513	Sterimol/B3: 4.22669
Sterimol/B4: 7.45534	Sterimol/L: 16.2723

Surface and Volume Properties
Accessible surface: 580.368	Positive charged surface: 308.8	Negative charged surface: 271.568	Volume: 305.5
Hydrophobic surface: 402.466	Hydrophilic surface: 177.902

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.