MMsINC Database Search


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MMsINC code: MMs00194517

Type: Neutral
Formula: C₁₈H₁₄BrClN₂O₂

SMILES:

Brc1ccc(NC(=O)c2c(noc2C)-c2ccccc2Cl)cc1C

InChI:

InChI=1/C18H14BrClN2O2/c1-10-9-12(7-8-14(10)19)21-18(23)16-11(2)24-22-17(16)13-5-3-4-6-15(13)20/h3-9H,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3721 kcal/mol

Physical Properties
Molecular Weight: 405.679 g/mol	logS: -6.69494	SlogP: 5.62664	Reactive groups: 0

Topological Properties
Globularity: 0.152334	Sterimol/B1: 2.91304	Sterimol/B2: 4.51146	Sterimol/B3: 5.2306
Sterimol/B4: 7.98979	Sterimol/L: 14.5923

Surface and Volume Properties
Accessible surface: 599.871	Positive charged surface: 246.683	Negative charged surface: 353.188	Volume: 327
Hydrophobic surface: 552.726	Hydrophilic surface: 47.145

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.