MMsINC Database Search


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MMsINC code: MMs03675677

Type: Neutral
Formula: C₁₃H₉ClF₂N₂O

SMILES:

Clc1cc(NC(=O)Nc2cc(F)c(F)cc2)ccc1

InChI:

InChI=1/C13H9ClF2N2O/c14-8-2-1-3-9(6-8)17-13(19)18-10-4-5-11(15)12(16)7-10/h1-7H,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0081 kcal/mol

Physical Properties
Molecular Weight: 282.677 g/mol	logS: -4.5763	SlogP: 4.2622	Reactive groups: 0

Topological Properties
Globularity: 0.0383235	Sterimol/B1: 2.35368	Sterimol/B2: 3.15129	Sterimol/B3: 3.94603
Sterimol/B4: 5.43707	Sterimol/L: 14.6508

Surface and Volume Properties
Accessible surface: 474.657	Positive charged surface: 211.028	Negative charged surface: 263.629	Volume: 232.375
Hydrophobic surface: 416.046	Hydrophilic surface: 58.611

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.