MMsINC Database Search


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MMsINC code: MMs02216191

Type: Neutral
Formula: C₁₄H₁₂ClFN₂O

SMILES:

Clc1cccc(NC(=O)Nc2ccccc2F)c1C

InChI:

InChI=1/C14H12ClFN2O/c1-9-10(15)5-4-8-12(9)17-14(19)18-13-7-3-2-6-11(13)16/h2-8H,1H3,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.161 kcal/mol

Physical Properties
Molecular Weight: 278.714 g/mol	logS: -4.44179	SlogP: 4.43152	Reactive groups: 0

Topological Properties
Globularity: 0.0443831	Sterimol/B1: 2.11537	Sterimol/B2: 2.48164	Sterimol/B3: 3.48897
Sterimol/B4: 6.60391	Sterimol/L: 15.5499

Surface and Volume Properties
Accessible surface: 484.066	Positive charged surface: 239.519	Negative charged surface: 244.547	Volume: 246.375
Hydrophobic surface: 438.087	Hydrophilic surface: 45.979

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.