MMsINC Database Search


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MMsINC code: MMs00164226

Type: Neutral
Formula: C₁₄H₁₀BrClN₂O₂

SMILES:

Brc1cc(ccc1)C(=O)Nc1cc(C(=O)N)c(Cl)cc1

InChI:

InChI=1/C14H10BrClN2O2/c15-9-3-1-2-8(6-9)14(20)18-10-4-5-12(16)11(7-10)13(17)19/h1-7H,(H2,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9414 kcal/mol

Physical Properties
Molecular Weight: 353.603 g/mol	logS: -5.43167	SlogP: 3.4537	Reactive groups: 0

Topological Properties
Globularity: 0.0237612	Sterimol/B1: 2.2652	Sterimol/B2: 3.36066	Sterimol/B3: 3.95424
Sterimol/B4: 5.92862	Sterimol/L: 15.4069

Surface and Volume Properties
Accessible surface: 519.482	Positive charged surface: 208.347	Negative charged surface: 311.135	Volume: 270.375
Hydrophobic surface: 388.217	Hydrophilic surface: 131.265

Pharmacophoric Properties
Hydrogen bond donors: 2	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.