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MMsINC code: MMs03080268

Type: Neutral
Formula: C₁₁H₁₅N₇O₅

SMILES:

O1C(CO)C(O)C(O)C1n1c2ncnc(N(O)C(N)=N)c2nc1

InChI:

InChI=1/C11H15N7O5/c12-11(13)18(22)9-5-8(14-2-15-9)17(3-16-5)10-7(21)6(20)4(1-19)23-10/h2-4,6-7,10,19-22H,1H2,(H3,12,13)/t4-,6+,7+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.056 kcal/mol

Physical Properties
Molecular Weight: 325.285 g/mol	logS: -1.39525	SlogP: -2.37763	Reactive groups: 0

Topological Properties
Globularity: 0.0398839	Sterimol/B1: 2.51738	Sterimol/B2: 2.60807	Sterimol/B3: 4.03441
Sterimol/B4: 6.78945	Sterimol/L: 15.2414

Surface and Volume Properties
Accessible surface: 513.561	Positive charged surface: 390	Negative charged surface: 123.562	Volume: 262.625
Hydrophobic surface: 147.823	Hydrophilic surface: 365.738

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 9	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs03080269
PUBCHEM-ZINC03871184