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MMsINC code: MMs02434453

Type: Neutral
Formula: C₉H₁₂N₆O₄

SMILES:

O1C(CO)C(O)C(O)C1n1ncc2c1nnnc2N

InChI:

InChI=1/C9H12N6O4/c10-7-3-1-11-15(8(3)13-14-12-7)9-6(18)5(17)4(2-16)19-9/h1,4-6,9,16-18H,2H2,(H2,10,12,13)/t4-,5+,6+,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4577 kcal/mol

Physical Properties
Molecular Weight: 268.233 g/mol	logS: -0.17778	SlogP: -2.4895	Reactive groups: 0

Topological Properties
Globularity: 0.0848328	Sterimol/B1: 2.79779	Sterimol/B2: 2.91028	Sterimol/B3: 3.7299
Sterimol/B4: 5.8704	Sterimol/L: 12.9582

Surface and Volume Properties
Accessible surface: 444.501	Positive charged surface: 294.958	Negative charged surface: 113.982	Volume: 216
Hydrophobic surface: 176.91	Hydrophilic surface: 267.591

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02434454
NCID-ZINC05053160