MMsINC Database Search


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

MMsINC code: MMs02126724

Type: Neutral
Formula: C₁₂H₉ClF₃N₃

SMILES:

Clc1ccc(cc1)CNc1nc(ccn1)C(F)(F)F

InChI:

InChI=1/C12H9ClF3N3/c13-9-3-1-8(2-4-9)7-18-11-17-6-5-10(19-11)12(14,15)16/h1-6H,7H2,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8012 kcal/mol

Physical Properties
Molecular Weight: 287.672 g/mol	logS: -4.3976	SlogP: 4.3388	Reactive groups: 0

Topological Properties
Globularity: 0.0774386	Sterimol/B1: 2.42116	Sterimol/B2: 4.15634	Sterimol/B3: 4.42634
Sterimol/B4: 4.81645	Sterimol/L: 15.7524

Surface and Volume Properties
Accessible surface: 483.812	Positive charged surface: 216.555	Negative charged surface: 267.257	Volume: 231.375
Hydrophobic surface: 324.965	Hydrophilic surface: 158.847

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.