MMsINC Database Search


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MMsINC code: MMs00125409

Type: Neutral
Formula: C₁₁H₁₃BrN₄O₄

SMILES:

Brc1nc2N(C)C(=O)NC(=O)c2n1CCOC(=O)CC

InChI:

InChI=1/C11H13BrN4O4/c1-3-6(17)20-5-4-16-7-8(13-10(16)12)15(2)11(19)14-9(7)18/h3-5H2,1-2H3,(H,14,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-21.2292 kcal/mol

Physical Properties
Molecular Weight: 345.153 g/mol	logS: -3.10375	SlogP: 1.1648	Reactive groups: 1

Topological Properties
Globularity: 0.0552254	Sterimol/B1: 2.44503	Sterimol/B2: 3.87217	Sterimol/B3: 4.33709
Sterimol/B4: 6.45607	Sterimol/L: 16.1045

Surface and Volume Properties
Accessible surface: 521.316	Positive charged surface: 309.341	Negative charged surface: 211.975	Volume: 260.125
Hydrophobic surface: 318.24	Hydrophilic surface: 203.076

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.