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MMsINC code: MMs02388924

Type: Neutral
Formula: C₉H₁₁N₅O₅

SMILES:

O1C(CO)C(O)C(N=[N+]=[N-])C1N1C=CC(=O)NC1=O

InChI:

InChI=1/C9H11N5O5/c10-13-12-6-7(17)4(3-15)19-8(6)14-2-1-5(16)11-9(14)18/h1-2,4,6-8,15,17H,3H2,(H,11,16,18)/t4-,6+,7+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2315 kcal/mol

Physical Properties
Molecular Weight: 269.217 g/mol	logS: -0.24031	SlogP: -1.1911	Reactive groups: 1

Topological Properties
Globularity: 0.0977959	Sterimol/B1: 3.02454	Sterimol/B2: 3.21793	Sterimol/B3: 3.73036
Sterimol/B4: 7.67351	Sterimol/L: 11.4762

Surface and Volume Properties
Accessible surface: 431.643	Positive charged surface: 232.818	Negative charged surface: 198.825	Volume: 212.375
Hydrophobic surface: 143.676	Hydrophilic surface: 287.967

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 7	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.