MMsINC Database Search


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MMsINC code: MMs03075959

Type: Neutral
Formula: C₁₀H₁₅N₃O₅

SMILES:

O1C(CO)C(CO)C(O)C1N1C=CC(=NC1=O)N

InChI:

InChI=1/C10H15N3O5/c11-7-1-2-13(10(17)12-7)9-8(16)5(3-14)6(4-15)18-9/h1-2,5-6,8-9,14-16H,3-4H2,(H2,11,12,17)/t5-,6-,8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5866 kcal/mol

Physical Properties
Molecular Weight: 257.246 g/mol	logS: -0.14874	SlogP: -2.0205	Reactive groups: 0

Topological Properties
Globularity: 0.119676	Sterimol/B1: 2.7934	Sterimol/B2: 3.72336	Sterimol/B3: 4.01427
Sterimol/B4: 5.11311	Sterimol/L: 13.6377

Surface and Volume Properties
Accessible surface: 444.386	Positive charged surface: 323.374	Negative charged surface: 121.012	Volume: 221.5
Hydrophobic surface: 182.354	Hydrophilic surface: 262.032

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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: no related molecules available.