MMsINC Database Search


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MMsINC code: MMs00431989

Type: Neutral
Formula: C₁₃H₁₅BrN₂O₂

SMILES:

Brc1cc2c(N(CN(CC)CC)C(=O)C2=O)cc1

InChI:

InChI=1/C13H15BrN2O2/c1-3-15(4-2)8-16-11-6-5-9(14)7-10(11)12(17)13(16)18/h5-7H,3-4,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4988 kcal/mol

Physical Properties
Molecular Weight: 311.179 g/mol	logS: -3.28293	SlogP: 2.2777	Reactive groups: 0

Topological Properties
Globularity: 0.133995	Sterimol/B1: 2.9034	Sterimol/B2: 3.57461	Sterimol/B3: 4.18916
Sterimol/B4: 5.87469	Sterimol/L: 14.3361

Surface and Volume Properties
Accessible surface: 486.294	Positive charged surface: 250.9	Negative charged surface: 235.394	Volume: 256.375
Hydrophobic surface: 350.292	Hydrophilic surface: 136.002

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.