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MMsINC code: MMs03334400

Type: Neutral
Formula: C₉H₁₅N₅O₅

SMILES:

O1C(CO)C(O)C(O)C1n1cnc(/C(=N\O)/N)c1N

InChI:

InChI=1/C9H15N5O5/c10-7(13-18)4-8(11)14(2-12-4)9-6(17)5(16)3(1-15)19-9/h2-3,5-6,9,15-18H,1,11H2,(H2,10,13)/t3-,5+,6+,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.632 kcal/mol

Physical Properties
Molecular Weight: 273.249 g/mol	logS: 0.2999	SlogP: -2.7332	Reactive groups: 0

Topological Properties
Globularity: 0.0829455	Sterimol/B1: 2.26388	Sterimol/B2: 3.54519	Sterimol/B3: 3.75002
Sterimol/B4: 5.29036	Sterimol/L: 14.4314

Surface and Volume Properties
Accessible surface: 468.595	Positive charged surface: 357.623	Negative charged surface: 110.972	Volume: 229.625
Hydrophobic surface: 152.611	Hydrophilic surface: 315.984

Pharmacophoric Properties
Hydrogen bond donors: 6	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs03334401
PUBCHEM-ZINC05647594