MMsINC Database Search


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MMsINC code: MMs02380181

Type: Neutral
Formula: C₁₀H₁₂BrN₅O₄

SMILES:

Brc1nc2c(n1C1OC(CO)C(O)C1)N=C(NC2=O)N

InChI:

InChI=1/C10H12BrN5O4/c11-9-13-6-7(14-10(12)15-8(6)19)16(9)5-1-3(18)4(2-17)20-5/h3-5,17-18H,1-2H2,(H3,12,14,15,19)/t3-,4+,5+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9215 kcal/mol

Physical Properties
Molecular Weight: 346.141 g/mol	logS: -2.7621	SlogP: -0.9286	Reactive groups: 0

Topological Properties
Globularity: 0.0975535	Sterimol/B1: 2.29858	Sterimol/B2: 3.18164	Sterimol/B3: 5.07285
Sterimol/B4: 5.78132	Sterimol/L: 13.32

Surface and Volume Properties
Accessible surface: 484.141	Positive charged surface: 287.585	Negative charged surface: 196.556	Volume: 249.25
Hydrophobic surface: 187.543	Hydrophilic surface: 296.598

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.