MMsINC Database Search


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

MMsINC code: MMs02106604

Type: Neutral
Formula: C₁₈H₁₆ClF₃N₄O₂

SMILES:

Clc1cc(cnc1N1CCC(=NOC(=O)Nc2ccccc2)CC1)C(F)(F)F

InChI:

InChI=1/C18H16ClF3N4O2/c19-15-10-12(18(20,21)22)11-23-16(15)26-8-6-14(7-9-26)25-28-17(27)24-13-4-2-1-3-5-13/h1-5,10-11H,6-9H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.082 kcal/mol

Physical Properties
Molecular Weight: 412.799 g/mol	logS: -4.58869	SlogP: 5.2702	Reactive groups: 0

Topological Properties
Globularity: 0.0336888	Sterimol/B1: 2.64352	Sterimol/B2: 3.79744	Sterimol/B3: 4.43983
Sterimol/B4: 4.97553	Sterimol/L: 20.8149

Surface and Volume Properties
Accessible surface: 646.259	Positive charged surface: 335.073	Negative charged surface: 311.186	Volume: 340.25
Hydrophobic surface: 455.915	Hydrophilic surface: 190.344

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.