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MMsINC code: MMs03254662

Type: Ionized
Formula: C₁₀H₁₄N₃O₆-

SMILES:

O1C(CO)C(O)C([O-])C1n1cnc(C(OC)=O)c1N

InChI:

InChI=1/C10H14N3O6/c1-18-10(17)5-8(11)13(3-12-5)9-7(16)6(15)4(2-14)19-9/h3-4,6-7,9,14-15H,2,11H2,1H3/q-1/t4-,6+,7+,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9489 kcal/mol

Physical Properties
Molecular Weight: 272.237 g/mol	logS: -0.08601	SlogP: -1.6029	Reactive groups: 0

Topological Properties
Globularity: 0.0596975	Sterimol/B1: 3.34627	Sterimol/B2: 3.47198	Sterimol/B3: 3.7478
Sterimol/B4: 4.81627	Sterimol/L: 14.4149

Surface and Volume Properties
Accessible surface: 456.579	Positive charged surface: 317.424	Negative charged surface: 139.155	Volume: 226.75
Hydrophobic surface: 244.838	Hydrophilic surface: 211.741

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 1	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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Parent related molecule:

MMs03254661
PUBCHEM-ZINC05385631