MMsINC Database Search


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MMsINC code: MMs00833724

Type: Neutral
Formula: C₁₀H₉BrN₂O₂

SMILES:

Brc1cc2c(NC(=O)N(CC)C2=O)cc1

InChI:

InChI=1/C10H9BrN2O2/c1-2-13-9(14)7-5-6(11)3-4-8(7)12-10(13)15/h3-5H,2H2,1H3,(H,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.33025 kcal/mol

Physical Properties
Molecular Weight: 269.098 g/mol	logS: -3.24951	SlogP: 2.4567	Reactive groups: 0

Topological Properties
Globularity: 0.0482651	Sterimol/B1: 2.06695	Sterimol/B2: 3.43345	Sterimol/B3: 4.02255
Sterimol/B4: 4.51301	Sterimol/L: 12.8131

Surface and Volume Properties
Accessible surface: 409.344	Positive charged surface: 197.579	Negative charged surface: 211.765	Volume: 201.75
Hydrophobic surface: 294.936	Hydrophilic surface: 114.408

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.