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MMsINC code: MMs03522425

Type: Neutral
Formula: C₁₀H₁₃N₅O₅

SMILES:

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

InChI:

InChI=1/C10H13N5O5/c1-4-2-15(10(19)12-8(4)18)9-6(13-14-11)7(17)5(3-16)20-9/h2,5-7,9,16-17H,3H2,1H3,(H,12,18,19)/t5-,6+,7-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0808 kcal/mol

Physical Properties
Molecular Weight: 283.244 g/mol	logS: -0.25726	SlogP: -0.801	Reactive groups: 1

Topological Properties
Globularity: 0.18971	Sterimol/B1: 3.15013	Sterimol/B2: 3.57746	Sterimol/B3: 5.00814
Sterimol/B4: 6.38464	Sterimol/L: 12.8617

Surface and Volume Properties
Accessible surface: 470.374	Positive charged surface: 278.738	Negative charged surface: 191.636	Volume: 230.625
Hydrophobic surface: 197.003	Hydrophilic surface: 273.371

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.