MMsINC Database Search


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MMsINC code: MMs00694560

Type: Neutral
Formula: C₁₃H₁₇BrN₂O

SMILES:

Brc1cc(cnc1)C(=O)NC1CCC(CC1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0185 kcal/mol

Physical Properties
Molecular Weight: 297.196 g/mol	logS: -3.34962	SlogP: 3.1526	Reactive groups: 0

Topological Properties
Globularity: 0.051242	Sterimol/B1: 3.13081	Sterimol/B2: 3.28468	Sterimol/B3: 3.6184
Sterimol/B4: 3.65739	Sterimol/L: 16.1203

Surface and Volume Properties
Accessible surface: 490.909	Positive charged surface: 303.957	Negative charged surface: 186.952	Volume: 253.5
Hydrophobic surface: 417.785	Hydrophilic surface: 73.124

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.