MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00144221

Type: Neutral
Formula: C₁₇H₁₂BrClN₂O₂

SMILES:

Brc1cc(NC(=O)c2c(noc2C)-c2ccccc2Cl)ccc1

InChI:

InChI=1/C17H12BrClN2O2/c1-10-15(17(22)20-12-6-4-5-11(18)9-12)16(21-23-10)13-7-2-3-8-14(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)=84.5076 kcal/mol

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

Topological Properties
Globularity: 0.146477	Sterimol/B1: 2.40848	Sterimol/B2: 3.96506	Sterimol/B3: 4.29955
Sterimol/B4: 9.66236	Sterimol/L: 13.8077

Surface and Volume Properties
Accessible surface: 575.709	Positive charged surface: 222.131	Negative charged surface: 353.578	Volume: 311.875
Hydrophobic surface: 526.78	Hydrophilic surface: 48.929

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.