MMsINC Database Search


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MMsINC code: MMs01385610

Type: Neutral
Formula: C₁₆H₁₂ClFN₂O

SMILES:

Clc1cccc(F)c1CN(C(=O)c1ccc(cc1)C#N)C

InChI:

InChI=1/C16H12ClFN2O/c1-20(10-13-14(17)3-2-4-15(13)18)16(21)12-7-5-11(9-19)6-8-12/h2-8H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2579 kcal/mol

Physical Properties
Molecular Weight: 302.736 g/mol	logS: -4.57312	SlogP: 3.88938	Reactive groups: 0

Topological Properties
Globularity: 0.0950378	Sterimol/B1: 2.8434	Sterimol/B2: 3.35375	Sterimol/B3: 4.03222
Sterimol/B4: 6.08883	Sterimol/L: 15.5534

Surface and Volume Properties
Accessible surface: 495.609	Positive charged surface: 251.021	Negative charged surface: 244.588	Volume: 270.75
Hydrophobic surface: 388.337	Hydrophilic surface: 107.272

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.