MMsINC Database Search


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MMsINC code: MMs02240850

Type: Tautomer
Formula: C₈H₄ClF₃N₂

SMILES:

Clc1[nH]c2cc(ccc2n1)C(F)(F)F

InChI:

InChI=1/C8H4ClF3N2/c9-7-13-5-2-1-4(8(10,11)12)3-6(5)14-7/h1-3H,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9803 kcal/mol

Physical Properties
Molecular Weight: 220.581 g/mol	logS: -4.19716	SlogP: 3.5466	Reactive groups: 0

Topological Properties
Globularity: 0.025984	Sterimol/B1: 2.6376	Sterimol/B2: 2.63953	Sterimol/B3: 3.05563
Sterimol/B4: 4.79877	Sterimol/L: 12.1052

Surface and Volume Properties
Accessible surface: 359.16	Positive charged surface: 104.736	Negative charged surface: 254.424	Volume: 161
Hydrophobic surface: 190.526	Hydrophilic surface: 168.634

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Parent related molecule:

MMs02240849
NCID-ZINC01584145