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MMsINC code: MMs03204458

Type: Neutral
Formula: C₁₀H₁₂N₄O₅

SMILES:

O1C(CO)C(O)C(O)C1n1c2c(nc1)NC=NC2=O

InChI:

InChI=1/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-8-5(14)9(18)12-2-11-8/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6149 kcal/mol

Physical Properties
Molecular Weight: 268.229 g/mol	logS: -0.61473	SlogP: -1.8159	Reactive groups: 0

Topological Properties
Globularity: 0.0644273	Sterimol/B1: 2.78233	Sterimol/B2: 3.35712	Sterimol/B3: 3.87593
Sterimol/B4: 4.23412	Sterimol/L: 13.5116

Surface and Volume Properties
Accessible surface: 442.894	Positive charged surface: 331.59	Negative charged surface: 111.304	Volume: 218.25
Hydrophobic surface: 151.951	Hydrophilic surface: 290.943

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs03204459
PUBCHEM-ZINC05116792