MMsINC Database Search


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MMsINC code: MMs01469870

Type: Neutral
Formula: C₁₃H₁₇BrN₂O₃

SMILES:

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

InChI:

InChI=1/C13H17BrN2O3/c1-9(2)3-4-16-12(17)8-19-13(18)10-5-11(14)7-15-6-10/h5-7,9H,3-4,8H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3392 kcal/mol

Physical Properties
Molecular Weight: 329.194 g/mol	logS: -3.33085	SlogP: 2.1632	Reactive groups: 0

Topological Properties
Globularity: 0.0175303	Sterimol/B1: 2.43041	Sterimol/B2: 3.25065	Sterimol/B3: 3.58096
Sterimol/B4: 4.33069	Sterimol/L: 19.624

Surface and Volume Properties
Accessible surface: 554.08	Positive charged surface: 338.83	Negative charged surface: 215.25	Volume: 276.875
Hydrophobic surface: 407.313	Hydrophilic surface: 146.767

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.