MMsINC Database Search


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MMsINC code: MMs01435633

Type: Neutral
Formula: C₁₃H₁₇BrN₂O

SMILES:

Brc1cc(cnc1)C(=O)NC1CCCCC1C

InChI:

InChI=1/C13H17BrN2O/c1-9-4-2-3-5-12(9)16-13(17)10-6-11(14)8-15-7-10/h6-9,12H,2-5H2,1H3,(H,16,17)/t9-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4004 kcal/mol

Physical Properties
Molecular Weight: 297.196 g/mol	logS: -3.03617	SlogP: 3.1526	Reactive groups: 0

Topological Properties
Globularity: 0.0805891	Sterimol/B1: 2.33833	Sterimol/B2: 2.54813	Sterimol/B3: 3.87391
Sterimol/B4: 6.30168	Sterimol/L: 15.1491

Surface and Volume Properties
Accessible surface: 482.411	Positive charged surface: 290.637	Negative charged surface: 191.774	Volume: 253.625
Hydrophobic surface: 414.443	Hydrophilic surface: 67.968

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.