MMsINC Database Search


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MMsINC code: MMs01469876

Type: Neutral
Formula: C₁₁H₁₃BrN₂O₃

SMILES:

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

InChI:

InChI=1/C11H13BrN2O3/c1-2-3-14-10(15)7-17-11(16)8-4-9(12)6-13-5-8/h4-6H,2-3,7H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5169 kcal/mol

Physical Properties
Molecular Weight: 301.14 g/mol	logS: -2.30041	SlogP: 1.5271	Reactive groups: 0

Topological Properties
Globularity: 0.0108474	Sterimol/B1: 2.37558	Sterimol/B2: 2.37648	Sterimol/B3: 3.23549
Sterimol/B4: 4.35289	Sterimol/L: 18.3849

Surface and Volume Properties
Accessible surface: 510.04	Positive charged surface: 307.949	Negative charged surface: 202.092	Volume: 242
Hydrophobic surface: 379.386	Hydrophilic surface: 130.654

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.