MMsINC Database Search


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MMsINC code: MMs01329347

Type: Neutral
Formula: C₁₁H₁₁BrN₂O₃

SMILES:

Brc1cc(cnc1)C(OCC(=O)NC1CC1)=O

InChI:

InChI=1/C11H11BrN2O3/c12-8-3-7(4-13-5-8)11(16)17-6-10(15)14-9-1-2-9/h3-5,9H,1-2,6H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4079 kcal/mol

Physical Properties
Molecular Weight: 299.124 g/mol	logS: -2.32381	SlogP: 1.2795	Reactive groups: 0

Topological Properties
Globularity: 0.0189884	Sterimol/B1: 2.74464	Sterimol/B2: 2.9188	Sterimol/B3: 2.9244
Sterimol/B4: 4.61077	Sterimol/L: 16.8655

Surface and Volume Properties
Accessible surface: 492.23	Positive charged surface: 278.976	Negative charged surface: 213.253	Volume: 235.625
Hydrophobic surface: 346.034	Hydrophilic surface: 146.196

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