MMsINC Database Search


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MMsINC code: MMs00183052

Type: Neutral
Formula: C₁₇H₁₂BrClN₂O₂

SMILES:

Brc1ccc(NC(=O)c2c(noc2C)-c2ccccc2Cl)cc1

InChI:

InChI=1/C17H12BrClN2O2/c1-10-15(17(22)20-12-8-6-11(18)7-9-12)16(21-23-10)13-4-2-3-5-14(13)19/h2-9H,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0397 kcal/mol

Physical Properties
Molecular Weight: 391.652 g/mol	logS: -6.53447	SlogP: 5.31822	Reactive groups: 0

Topological Properties
Globularity: 0.13825	Sterimol/B1: 2.38472	Sterimol/B2: 3.76929	Sterimol/B3: 4.03491
Sterimol/B4: 9.81894	Sterimol/L: 14.5587

Surface and Volume Properties
Accessible surface: 576.551	Positive charged surface: 222.435	Negative charged surface: 354.116	Volume: 312.375
Hydrophobic surface: 527.415	Hydrophilic surface: 49.136

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.