MMsINC Database Search


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MMsINC code: MMs00048089

Type: Neutral
Formula: C₁₁H₇ClF₃N₃O

SMILES:

ClCC=1N=C(NC(=O)C=1)c1ncc(cc1)C(F)(F)F

InChI:

InChI=1/C11H7ClF3N3O/c12-4-7-3-9(19)18-10(17-7)8-2-1-6(5-16-8)11(13,14)15/h1-3,5H,4H2,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0488 kcal/mol

Physical Properties
Molecular Weight: 289.644 g/mol	logS: -3.44991	SlogP: 2.411	Reactive groups: 1

Topological Properties
Globularity: 0.0205859	Sterimol/B1: 2.17268	Sterimol/B2: 3.07332	Sterimol/B3: 3.63783
Sterimol/B4: 6.05256	Sterimol/L: 13.2132

Surface and Volume Properties
Accessible surface: 454.832	Positive charged surface: 188.158	Negative charged surface: 266.674	Volume: 218.75
Hydrophobic surface: 172.939	Hydrophilic surface: 281.893

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.