MMsINC Database Search


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MMsINC code: MMs01298153

Type: Tautomer
Formula: C₁₀H₈ClF₃N₂O

SMILES:

Cl\C(=C\Nc1ncccc1C)\C(=O)C(F)(F)F

InChI:

InChI=1/C10H8ClF3N2O/c1-6-3-2-4-15-9(6)16-5-7(11)8(17)10(12,13)14/h2-5H,1H3,(H,15,16)/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3986 kcal/mol

Physical Properties
Molecular Weight: 264.634 g/mol	logS: -2.91267	SlogP: 3.54232	Reactive groups: 1

Topological Properties
Globularity: 0.019094	Sterimol/B1: 2.13206	Sterimol/B2: 2.44045	Sterimol/B3: 2.7909
Sterimol/B4: 6.68438	Sterimol/L: 12.9465

Surface and Volume Properties
Accessible surface: 424.937	Positive charged surface: 174.62	Negative charged surface: 250.317	Volume: 202.625
Hydrophobic surface: 285.385	Hydrophilic surface: 139.552

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:

Parent related molecule:

MMs01298152
ENAMINE-ZINC03182529