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MMsINC code: MMs00657736

Type: Neutral
Formula: C₈H₉BrN₂O₃

SMILES:

BrC1=CN(C2OCCC2)C(=O)NC1=O

InChI:

InChI=1/C8H9BrN2O3/c9-5-4-11(6-2-1-3-14-6)8(13)10-7(5)12/h4,6H,1-3H2,(H,10,12,13)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.62768 kcal/mol

Physical Properties
Molecular Weight: 261.075 g/mol	logS: -2.04189	SlogP: 1.0199	Reactive groups: 0

Topological Properties
Globularity: 0.102605	Sterimol/B1: 2.92559	Sterimol/B2: 3.55263	Sterimol/B3: 4.05799
Sterimol/B4: 5.19527	Sterimol/L: 11.1865

Surface and Volume Properties
Accessible surface: 380.052	Positive charged surface: 199.578	Negative charged surface: 180.474	Volume: 186.875
Hydrophobic surface: 258.41	Hydrophilic surface: 121.642

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.