MMsINC Database Search


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MMsINC code: MMs02631481

Type: Neutral
Formula: C₁₃H₁₆BrN₃O₃

SMILES:

Brc1cc(cnc1)C(=O)N1CCN(CC1)C(OCC)=O

InChI:

InChI=1/C13H16BrN3O3/c1-2-20-13(19)17-5-3-16(4-6-17)12(18)10-7-11(14)9-15-8-10/h7-9H,2-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5586 kcal/mol

Physical Properties
Molecular Weight: 342.193 g/mol	logS: -1.87672	SlogP: 1.7584	Reactive groups: 0

Topological Properties
Globularity: 0.0613143	Sterimol/B1: 3.00249	Sterimol/B2: 3.71689	Sterimol/B3: 3.8661
Sterimol/B4: 6.76038	Sterimol/L: 14.899

Surface and Volume Properties
Accessible surface: 534.176	Positive charged surface: 347.928	Negative charged surface: 186.248	Volume: 277.375
Hydrophobic surface: 425.784	Hydrophilic surface: 108.392

Pharmacophoric Properties
Hydrogen bond donors: 0	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.