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MMsINC code: MMs00013153

Type: Neutral
Formula: C₁₀H₁₂N₄O₅

SMILES:

O1C(CO)C(O)C(O)C1n1c2N=CNC(=O)c2nc1

InChI:

InChI=1/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/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)=80.1863 kcal/mol

Physical Properties
Molecular Weight: 268.229 g/mol	logS: -0.61473	SlogP: -2.0067	Reactive groups: 0

Topological Properties
Globularity: 0.0611146	Sterimol/B1: 2.39681	Sterimol/B2: 3.01699	Sterimol/B3: 3.75684
Sterimol/B4: 5.19591	Sterimol/L: 13.2277

Surface and Volume Properties
Accessible surface: 449.825	Positive charged surface: 330.998	Negative charged surface: 118.828	Volume: 218.75
Hydrophobic surface: 170.088	Hydrophilic surface: 279.737

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

MMs00013154
ACROSORGANICS-ZINC02169852