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MMsINC code: MMs00573934

Type: Neutral
Formula: C₁₃H₁₃BrN₂O₂

SMILES:

Brc1cc2c(NC(=O)C3N(CCCC3)C2=O)cc1

InChI:

InChI=1/C13H13BrN2O2/c14-8-4-5-10-9(7-8)13(18)16-6-2-1-3-11(16)12(17)15-10/h4-5,7,11H,1-3,6H2,(H,15,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2493 kcal/mol

Physical Properties
Molecular Weight: 309.163 g/mol	logS: -3.62049	SlogP: 2.3959	Reactive groups: 0

Topological Properties
Globularity: 0.0952534	Sterimol/B1: 2.86759	Sterimol/B2: 3.32563	Sterimol/B3: 3.92956
Sterimol/B4: 4.72144	Sterimol/L: 13.1861

Surface and Volume Properties
Accessible surface: 453.309	Positive charged surface: 242.173	Negative charged surface: 211.136	Volume: 243.25
Hydrophobic surface: 366.749	Hydrophilic surface: 86.56

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

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.