MMsINC Database Search


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MMsINC code: MMs00088372

Type: Neutral
Formula: C₁₁H₁₃BrN₄O₃

SMILES:

Brc1nc2N(C)C(=O)N(C)C(=O)c2n1C(C(=O)C)C

InChI:

InChI=1/C11H13BrN4O3/c1-5(6(2)17)16-7-8(13-10(16)12)14(3)11(19)15(4)9(7)18/h5H,1-4H3/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.31181 kcal/mol

Physical Properties
Molecular Weight: 329.154 g/mol	logS: -3.04638	SlogP: 1.5329	Reactive groups: 0

Topological Properties
Globularity: 0.106924	Sterimol/B1: 2.33796	Sterimol/B2: 5.0287	Sterimol/B3: 5.10627
Sterimol/B4: 5.39825	Sterimol/L: 12.5176

Surface and Volume Properties
Accessible surface: 475.55	Positive charged surface: 291.975	Negative charged surface: 183.576	Volume: 250.875
Hydrophobic surface: 344.218	Hydrophilic surface: 131.332

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.