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MMsINC code: MMs03175252

Type: Neutral
Formula: C₁₀H₁₂N₈O₃

SMILES:

O1C(CO)C(O)C(N=[N+]=[N-])C1n1c2ncnc(N)c2nc1

InChI:

InChI=1/C10H12N8O3/c11-8-6-9(14-2-13-8)18(3-15-6)10-5(16-17-12)7(20)4(1-19)21-10/h2-5,7,10,19-20H,1H2,(H2,11,13,14)/t4-,5-,7+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8996 kcal/mol

Physical Properties
Molecular Weight: 292.259 g/mol	logS: -1.33134	SlogP: -0.5665	Reactive groups: 1

Topological Properties
Globularity: 0.0964483	Sterimol/B1: 2.71472	Sterimol/B2: 4.33641	Sterimol/B3: 4.89219
Sterimol/B4: 5.52302	Sterimol/L: 12.9791

Surface and Volume Properties
Accessible surface: 472.484	Positive charged surface: 318.009	Negative charged surface: 154.475	Volume: 235.75
Hydrophobic surface: 145.003	Hydrophilic surface: 327.481

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 8	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.