MMsINC Database Search


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MMsINC code: MMs00573853

Type: Neutral
Formula: C₁₀H₉BrN₂O₂

SMILES:

Brc1cc2c(NC(=O)CN(C)C2=O)cc1

InChI:

InChI=1/C10H9BrN2O2/c1-13-5-9(14)12-8-3-2-6(11)4-7(8)10(13)15/h2-4H,5H2,1H3,(H,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2362 kcal/mol

Physical Properties
Molecular Weight: 269.098 g/mol	logS: -2.86634	SlogP: 1.4732	Reactive groups: 0

Topological Properties
Globularity: 0.0731663	Sterimol/B1: 2.67491	Sterimol/B2: 3.34063	Sterimol/B3: 3.47512
Sterimol/B4: 5.63939	Sterimol/L: 11.8444

Surface and Volume Properties
Accessible surface: 411.762	Positive charged surface: 214.589	Negative charged surface: 197.173	Volume: 204
Hydrophobic surface: 301.586	Hydrophilic surface: 110.176

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.