MMsINC Database Search


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MMsINC code: MMs00800991

Type: Neutral
Formula: C₂₂H₁₃Cl₂FN₂O

SMILES:

Clc1cccc(Cl)c1N1C(=Nc2c(cccc2)C1=O)\C=C\c1ccc(F)cc1

InChI:

InChI=1/C22H13Cl2FN2O/c23-17-5-3-6-18(24)21(17)27-20(13-10-14-8-11-15(25)12-9-14)26-19-7-2-1-4-16(19)22(27)28/h1-13H/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.237 kcal/mol

Physical Properties
Molecular Weight: 411.263 g/mol	logS: -7.9466	SlogP: 6.5363	Reactive groups: 0

Topological Properties
Globularity: 0.0601197	Sterimol/B1: 3.7714	Sterimol/B2: 4.75111	Sterimol/B3: 4.75205
Sterimol/B4: 8.28957	Sterimol/L: 16.538

Surface and Volume Properties
Accessible surface: 617.504	Positive charged surface: 242.955	Negative charged surface: 374.549	Volume: 356.125
Hydrophobic surface: 589.846	Hydrophilic surface: 27.658

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.