MMsINC Database Search


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

MMsINC code: MMs01010101

Type: Neutral
Formula: C₁₉H₁₂ClF₃N₄

SMILES:

Clc1cc(-n2nc(c3c2nc(cc3C(F)(F)F)-c2ccncc2)C)ccc1

InChI:

InChI=1/C19H12ClF3N4/c1-11-17-15(19(21,22)23)10-16(12-5-7-24-8-6-12)25-18(17)27(26-11)14-4-2-3-13(20)9-14/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.379 kcal/mol

Physical Properties
Molecular Weight: 388.78 g/mol	logS: -6.60566	SlogP: 5.77462	Reactive groups: 0

Topological Properties
Globularity: 0.0342761	Sterimol/B1: 1.969	Sterimol/B2: 2.88352	Sterimol/B3: 3.36342
Sterimol/B4: 10.4942	Sterimol/L: 14.6171

Surface and Volume Properties
Accessible surface: 573.28	Positive charged surface: 253.917	Negative charged surface: 309.577	Volume: 323
Hydrophobic surface: 449.683	Hydrophilic surface: 123.597

Pharmacophoric Properties
Hydrogen bond donors: 0	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.