MMsINC Database Search


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MMsINC code: MMs00056218

Type: Neutral
Formula: C₁₀H₆ClF₃N₂O

SMILES:

ClCc1onc(n1)-c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C10H6ClF3N2O/c11-5-8-15-9(16-17-8)6-2-1-3-7(4-6)10(12,13)14/h1-4H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0225 kcal/mol

Physical Properties
Molecular Weight: 262.618 g/mol	logS: -4.97912	SlogP: 4.0721	Reactive groups: 1

Topological Properties
Globularity: 0.0251506	Sterimol/B1: 2.17293	Sterimol/B2: 2.54569	Sterimol/B3: 3.6313
Sterimol/B4: 5.91064	Sterimol/L: 13.7497

Surface and Volume Properties
Accessible surface: 425.568	Positive charged surface: 140.753	Negative charged surface: 284.814	Volume: 198.125
Hydrophobic surface: 190.289	Hydrophilic surface: 235.279

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.