MMsINC Database Search


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MMsINC code: MMs02880511

Type: Neutral
Formula: C₉H₈ClF₃N₂O

SMILES:

Clc1ccc(cc1NC(=O)NC)C(F)(F)F

InChI:

InChI=1/C9H8ClF3N2O/c1-14-8(16)15-7-4-5(9(11,12)13)2-3-6(7)10/h2-4H,1H3,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1563 kcal/mol

Physical Properties
Molecular Weight: 252.623 g/mol	logS: -3.21903	SlogP: 3.4216	Reactive groups: 0

Topological Properties
Globularity: 0.0300323	Sterimol/B1: 2.55499	Sterimol/B2: 2.59792	Sterimol/B3: 3.55284
Sterimol/B4: 6.37543	Sterimol/L: 12.2771

Surface and Volume Properties
Accessible surface: 413.353	Positive charged surface: 191.937	Negative charged surface: 221.416	Volume: 193.5
Hydrophobic surface: 245.285	Hydrophilic surface: 168.068

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.