MMsINC Database Search


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MMsINC code: MMs01309149

Type: Neutral
Formula: C₂₁H₁₃ClF₂N₂O

SMILES:

Clc1ccc(cc1)C(=O)\N=C/1\N(Cc2c\1cccc2)c1cc(F)c(F)cc1

InChI:

InChI=1/C21H13ClF2N2O/c22-15-7-5-13(6-8-15)21(27)25-20-17-4-2-1-3-14(17)12-26(20)16-9-10-18(23)19(24)11-16/h1-11H,12H2/b25-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.796 kcal/mol

Physical Properties
Molecular Weight: 382.797 g/mol	logS: -6.94551	SlogP: 5.4918	Reactive groups: 0

Topological Properties
Globularity: 0.0690432	Sterimol/B1: 2.54005	Sterimol/B2: 3.36643	Sterimol/B3: 4.14068
Sterimol/B4: 10.2023	Sterimol/L: 15.6343

Surface and Volume Properties
Accessible surface: 586.848	Positive charged surface: 258.007	Negative charged surface: 328.841	Volume: 330.625
Hydrophobic surface: 547.964	Hydrophilic surface: 38.884

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.