MMsINC Database Search


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MMsINC code: MMs02260250

Type: Neutral
Formula: C₅H₃BrN₄O₂

SMILES:

Brc1[nH]c2c(n1)NC(=O)NC2=O

InChI:

InChI=1/C5H3BrN4O2/c6-4-7-1-2(8-4)9-5(12)10-3(1)11/h(H3,7,8,9,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-38.0276 kcal/mol

Physical Properties
Molecular Weight: 231.009 g/mol	logS: -2.69843	SlogP: 0.4475	Reactive groups: 0

Topological Properties
Globularity: 6.0718e-07	Sterimol/B1: 2.16519	Sterimol/B2: 2.16681	Sterimol/B3: 3.77185
Sterimol/B4: 4.1916	Sterimol/L: 11.3698

Surface and Volume Properties
Accessible surface: 335.392	Positive charged surface: 134.429	Negative charged surface: 200.963	Volume: 144.75
Hydrophobic surface: 105.099	Hydrophilic surface: 230.293

Pharmacophoric Properties
Hydrogen bond donors: 4	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.