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MMsINC code: MMs03081046

Type: Neutral
Formula: C₉H₁₁N₅O₄

SMILES:

OC(C(O)C(O)=O)Cn1c2ncnc(N)c2nc1

InChI:

InChI=1/C9H11N5O4/c10-7-5-8(12-2-11-7)14(3-13-5)1-4(15)6(16)9(17)18/h2-4,6,15-16H,1H2,(H,17,18)(H2,10,11,12)/t4-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8013 kcal/mol

Physical Properties
Molecular Weight: 253.218 g/mol	logS: -0.98885	SlogP: -1.5187	Reactive groups: 0

Topological Properties
Globularity: 0.0777115	Sterimol/B1: 2.51544	Sterimol/B2: 2.67631	Sterimol/B3: 3.72694
Sterimol/B4: 6.46851	Sterimol/L: 13.698

Surface and Volume Properties
Accessible surface: 435.789	Positive charged surface: 318.726	Negative charged surface: 117.063	Volume: 207.625
Hydrophobic surface: 126.766	Hydrophilic surface: 309.023

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03081047
PUBCHEM-ZINC03872189