MMsINC Database Search


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MMsINC code: MMs03478535

Type: Neutral
Formula: C₁₇H₁₄BrClN₂O₂

SMILES:

Brc1cc2c(n(cc2)CC(=O)Nc2cc(Cl)ccc2OC)cc1

InChI:

InChI=1/C17H14BrClN2O2/c1-23-16-5-3-13(19)9-14(16)20-17(22)10-21-7-6-11-8-12(18)2-4-15(11)21/h2-9H,10H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1187 kcal/mol

Physical Properties
Molecular Weight: 393.668 g/mol	logS: -5.44028	SlogP: 4.9709	Reactive groups: 0

Topological Properties
Globularity: 0.120004	Sterimol/B1: 2.40541	Sterimol/B2: 3.64625	Sterimol/B3: 5.43089
Sterimol/B4: 7.73755	Sterimol/L: 15.9005

Surface and Volume Properties
Accessible surface: 597.745	Positive charged surface: 286.325	Negative charged surface: 305.437	Volume: 320.375
Hydrophobic surface: 545.855	Hydrophilic surface: 51.89

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.