MMsINC Database Search


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

MMsINC code: MMs02109144

Type: Neutral
Formula: C₁₆H₁₁ClF₃N₃

SMILES:

Clc1cc2ncnc(NCc3cc(ccc3)C(F)(F)F)c2cc1

InChI:

InChI=1/C16H11ClF3N3/c17-12-4-5-13-14(7-12)22-9-23-15(13)21-8-10-2-1-3-11(6-10)16(18,19)20/h1-7,9H,8H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6122 kcal/mol

Physical Properties
Molecular Weight: 337.732 g/mol	logS: -5.80088	SlogP: 5.492	Reactive groups: 0

Topological Properties
Globularity: 0.0993322	Sterimol/B1: 2.49596	Sterimol/B2: 4.96568	Sterimol/B3: 5.05343
Sterimol/B4: 6.13971	Sterimol/L: 15.8832

Surface and Volume Properties
Accessible surface: 539.891	Positive charged surface: 232.053	Negative charged surface: 302.643	Volume: 279
Hydrophobic surface: 356.762	Hydrophilic surface: 183.129

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.