MMsINC Database Search


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MMsINC code: MMs00583994

Type: Neutral
Formula: C₁₄H₉BrN₂O₂

SMILES:

Brc1ccc(nc1)NC(=O)c1oc2c(c1)cccc2

InChI:

InChI=1/C14H9BrN2O2/c15-10-5-6-13(16-8-10)17-14(18)12-7-9-3-1-2-4-11(9)19-12/h1-8H,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6312 kcal/mol

Physical Properties
Molecular Weight: 317.142 g/mol	logS: -5.09663	SlogP: 3.8426	Reactive groups: 0

Topological Properties
Globularity: 0.000388668	Sterimol/B1: 2.22858	Sterimol/B2: 2.2655	Sterimol/B3: 3.68698
Sterimol/B4: 4.36565	Sterimol/L: 17.4584

Surface and Volume Properties
Accessible surface: 502.691	Positive charged surface: 240.237	Negative charged surface: 256.611	Volume: 250.5
Hydrophobic surface: 431.63	Hydrophilic surface: 71.061

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.