MMsINC Database Search


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MMsINC code: MMs00602245

Type: Neutral
Formula: C₁₃H₁₃BrN₂O₃

SMILES:

Brc1cc(C2NC(=O)NC(C)=C2C(=O)C)c(O)cc1

InChI:

InChI=1/C13H13BrN2O3/c1-6-11(7(2)17)12(16-13(19)15-6)9-5-8(14)3-4-10(9)18/h3-5,12,18H,1-2H3,(H2,15,16,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8563 kcal/mol

Physical Properties
Molecular Weight: 325.162 g/mol	logS: -3.17654	SlogP: 2.4671	Reactive groups: 1

Topological Properties
Globularity: 0.24579	Sterimol/B1: 3.86906	Sterimol/B2: 4.3387	Sterimol/B3: 4.51693
Sterimol/B4: 6.08829	Sterimol/L: 11.8404

Surface and Volume Properties
Accessible surface: 463.965	Positive charged surface: 212.73	Negative charged surface: 251.234	Volume: 252.75
Hydrophobic surface: 311.447	Hydrophilic surface: 152.518

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.