MMsINC Database Search


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MMsINC code: MMs00866842

Type: Neutral
Formula: C₁₃H₁₀Br₂N₂O

SMILES:

Brc1cc(ccc1NC(=O)c1cc(Br)cnc1)C

InChI:

InChI=1/C13H10Br2N2O/c1-8-2-3-12(11(15)4-8)17-13(18)9-5-10(14)7-16-6-9/h2-7H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0451 kcal/mol

Physical Properties
Molecular Weight: 370.044 g/mol	logS: -4.75143	SlogP: 4.16732	Reactive groups: 0

Topological Properties
Globularity: 0.0118922	Sterimol/B1: 2.48384	Sterimol/B2: 2.78536	Sterimol/B3: 3.81391
Sterimol/B4: 5.77419	Sterimol/L: 15.6372

Surface and Volume Properties
Accessible surface: 510.781	Positive charged surface: 215.443	Negative charged surface: 295.338	Volume: 264.5
Hydrophobic surface: 463.86	Hydrophilic surface: 46.921

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.