MMsINC Database Search


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

MMsINC code: MMs01111523

Type: Neutral
Formula: C₁₅H₂₁F₃N₄O

SMILES:

FC(F)(F)c1ccccc1NC(=O)N=C(NC(C)C)NC(C)C

InChI:

InChI=1/C15H21F3N4O/c1-9(2)19-13(20-10(3)4)22-14(23)21-12-8-6-5-7-11(12)15(16,17)18/h5-10H,1-4H3,(H3,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=202.414 kcal/mol

Physical Properties
Molecular Weight: 330.354 g/mol	logS: -4.11688	SlogP: 3.9008	Reactive groups: 0

Topological Properties
Globularity: 0.0580203	Sterimol/B1: 2.18572	Sterimol/B2: 3.93989	Sterimol/B3: 5.15301
Sterimol/B4: 5.30864	Sterimol/L: 15.3478

Surface and Volume Properties
Accessible surface: 557.647	Positive charged surface: 310.133	Negative charged surface: 247.515	Volume: 294.125
Hydrophobic surface: 325.97	Hydrophilic surface: 231.677

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.