MMsINC Database Search


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MMsINC code: MMs01496735

Type: Neutral
Formula: C₁₂H₈ClFN₂O

SMILES:

Clc1ncc(cc1)C(=O)Nc1ccc(F)cc1

InChI:

InChI=1/C12H8ClFN2O/c13-11-6-1-8(7-15-11)12(17)16-10-4-2-9(14)3-5-10/h1-7H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8478 kcal/mol

Physical Properties
Molecular Weight: 250.66 g/mol	logS: -3.43726	SlogP: 3.1264	Reactive groups: 0

Topological Properties
Globularity: 0.0161482	Sterimol/B1: 2.097	Sterimol/B2: 2.75686	Sterimol/B3: 2.91253
Sterimol/B4: 4.70633	Sterimol/L: 15.6096

Surface and Volume Properties
Accessible surface: 441.663	Positive charged surface: 199.397	Negative charged surface: 242.267	Volume: 213
Hydrophobic surface: 380.665	Hydrophilic surface: 60.998

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.