MMsINC Database Search


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MMsINC code: MMs01729924

Type: Neutral
Formula: C₁₃H₉BrN₂O₂

SMILES:

Brc1ccc(nc1)NC1OC(=O)c2c1cccc2

InChI:

InChI=1/C13H9BrN2O2/c14-8-5-6-11(15-7-8)16-12-9-3-1-2-4-10(9)13(17)18-12/h1-7,12H,(H,15,16)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0805 kcal/mol

Physical Properties
Molecular Weight: 305.131 g/mol	logS: -3.50405	SlogP: 3.2207	Reactive groups: 0

Topological Properties
Globularity: 0.0728297	Sterimol/B1: 2.50302	Sterimol/B2: 3.01528	Sterimol/B3: 3.74946
Sterimol/B4: 6.68163	Sterimol/L: 15.4873

Surface and Volume Properties
Accessible surface: 474.954	Positive charged surface: 215.792	Negative charged surface: 259.162	Volume: 238.75
Hydrophobic surface: 362.836	Hydrophilic surface: 112.118

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.