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MMsINC code: MMs01735623

Type: Neutral
Formula: C₁₀H₁₁BrN₄O₄

SMILES:

Brc1nc2N(C)C(=O)N(C)C(=O)c2n1CCC(O)=O

InChI:

InChI=1/C10H11BrN4O4/c1-13-7-6(8(18)14(2)10(13)19)15(9(11)12-7)4-3-5(16)17/h3-4H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-27.457 kcal/mol

Physical Properties
Molecular Weight: 331.126 g/mol	logS: -2.25822	SlogP: 1.0285	Reactive groups: 0

Topological Properties
Globularity: 0.0591593	Sterimol/B1: 2.6371	Sterimol/B2: 3.25901	Sterimol/B3: 4.06445
Sterimol/B4: 6.73609	Sterimol/L: 13.3357

Surface and Volume Properties
Accessible surface: 475.368	Positive charged surface: 282.612	Negative charged surface: 192.756	Volume: 242.75
Hydrophobic surface: 283.927	Hydrophilic surface: 191.441

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs01735624
IBS-ZINC00390397