MMsINC Database Search


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

MMsINC code: MMs02609131

Type: Neutral
Formula: C₁₇H₁₃F₃N₄O

SMILES:

FC(F)(F)Oc1ccc(cc1)-c1cnc(nc1)NCc1ccncc1

InChI:

InChI=1/C17H13F3N4O/c18-17(19,20)25-15-3-1-13(2-4-15)14-10-23-16(24-11-14)22-9-12-5-7-21-8-6-12/h1-8,10-11H,9H2,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7509 kcal/mol

Physical Properties
Molecular Weight: 346.312 g/mol	logS: -4.81141	SlogP: 4.7356	Reactive groups: 0

Topological Properties
Globularity: 0.028543	Sterimol/B1: 2.63589	Sterimol/B2: 3.62124	Sterimol/B3: 3.62389
Sterimol/B4: 5.09663	Sterimol/L: 20.049

Surface and Volume Properties
Accessible surface: 573.097	Positive charged surface: 327.998	Negative charged surface: 234.027	Volume: 297.75
Hydrophobic surface: 385.981	Hydrophilic surface: 187.116

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.