MMsINC Database Search


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MMsINC code: MMs01367295

Type: Neutral
Formula: C₁₃H₁₅BrN₂O₃

SMILES:

Brc1cc(cnc1)C(OCC(=O)NC1CCCC1)=O

InChI:

InChI=1/C13H15BrN2O3/c14-10-5-9(6-15-7-10)13(18)19-8-12(17)16-11-3-1-2-4-11/h5-7,11H,1-4,8H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0812 kcal/mol

Physical Properties
Molecular Weight: 327.178 g/mol	logS: -2.72735	SlogP: 2.0597	Reactive groups: 0

Topological Properties
Globularity: 0.0359207	Sterimol/B1: 2.9367	Sterimol/B2: 3.15523	Sterimol/B3: 3.79745
Sterimol/B4: 4.56536	Sterimol/L: 17.9162

Surface and Volume Properties
Accessible surface: 532.934	Positive charged surface: 325.957	Negative charged surface: 206.977	Volume: 267.375
Hydrophobic surface: 438.527	Hydrophilic surface: 94.407

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.