MMsINC Database Search


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MMsINC code: MMs01226039

Type: Neutral
Formula: C₁₀H₆ClF₃N₂O

SMILES:

Clc1ccc(cc1NC(=O)CC#N)C(F)(F)F

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.368 kcal/mol

Physical Properties
Molecular Weight: 262.618 g/mol	logS: -3.6371	SlogP: 3.52248	Reactive groups: 0

Topological Properties
Globularity: 0.0342394	Sterimol/B1: 2.45972	Sterimol/B2: 2.9659	Sterimol/B3: 4.77629
Sterimol/B4: 5.02205	Sterimol/L: 12.2553

Surface and Volume Properties
Accessible surface: 424.803	Positive charged surface: 153.956	Negative charged surface: 270.847	Volume: 197.625
Hydrophobic surface: 204.274	Hydrophilic surface: 220.529

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

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Ions/Tautomers related molecules: no related molecules available.