MMsINC Database Search


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MMsINC code: MMs00846739

Type: Neutral
Formula: C₁₂H₈BrClN₂O

SMILES:

Brc1cc(cnc1)C(=O)Nc1ccc(Cl)cc1

InChI:

InChI=1/C12H8BrClN2O/c13-9-5-8(6-15-7-9)12(17)16-11-3-1-10(14)2-4-11/h1-7H,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4538 kcal/mol

Physical Properties
Molecular Weight: 311.566 g/mol	logS: -3.92141	SlogP: 3.7498	Reactive groups: 0

Topological Properties
Globularity: 0.016425	Sterimol/B1: 2.097	Sterimol/B2: 3.12271	Sterimol/B3: 3.17635
Sterimol/B4: 4.69092	Sterimol/L: 15.9656

Surface and Volume Properties
Accessible surface: 473.594	Positive charged surface: 199.222	Negative charged surface: 274.372	Volume: 236.625
Hydrophobic surface: 420.433	Hydrophilic surface: 53.161

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.