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MMsINC code: MMs02435347

Type: Neutral
Formula: C₁₀H₁₃N₅O₅

SMILES:

O1C(CO)C(O)C(O)C1n1nnc2c1ncnc2OC

InChI:

InChI=1/C10H13N5O5/c1-19-9-5-8(11-3-12-9)15(14-13-5)10-7(18)6(17)4(2-16)20-10/h3-4,6-7,10,16-18H,2H2,1H3/t4-,6+,7-,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.887 kcal/mol

Physical Properties
Molecular Weight: 283.244 g/mol	logS: -0.64426	SlogP: -2.0631	Reactive groups: 0

Topological Properties
Globularity: 0.0788289	Sterimol/B1: 2.76893	Sterimol/B2: 3.1692	Sterimol/B3: 3.97969
Sterimol/B4: 5.06837	Sterimol/L: 13.9925

Surface and Volume Properties
Accessible surface: 474.095	Positive charged surface: 356.932	Negative charged surface: 117.164	Volume: 233.125
Hydrophobic surface: 211.379	Hydrophilic surface: 262.716

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02435348
NCID-ZINC05063771