MMsINC Database Search


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MMsINC code: MMs03281050

Type: Neutral
Formula: C₉H₁₃BrN₄O₅

SMILES:

Brc1nc(C(=O)N)c(n1C1OC(CO)C(O)C1O)N

InChI:

InChI=1/C9H13BrN4O5/c10-9-13-3(7(12)18)6(11)14(9)8-5(17)4(16)2(1-15)19-8/h2,4-5,8,15-17H,1,11H2,(H2,12,18)/t2-,4-,5+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1215 kcal/mol

Physical Properties
Molecular Weight: 337.13 g/mol	logS: -1.57701	SlogP: -1.9663	Reactive groups: 0

Topological Properties
Globularity: 0.11553	Sterimol/B1: 3.05778	Sterimol/B2: 3.46572	Sterimol/B3: 4.64967
Sterimol/B4: 4.84489	Sterimol/L: 13.7641

Surface and Volume Properties
Accessible surface: 464.195	Positive charged surface: 287.069	Negative charged surface: 177.126	Volume: 240
Hydrophobic surface: 160.254	Hydrophilic surface: 303.941

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.