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MMsINC code: MMs03168794

Type: Ionized
Formula: C₁₀H₁₅N₄O₅-

SMILES:

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

InChI:

InChI=1/C10H15N4O5/c1-18-9(12)5-8(11)14(3-13-5)10-7(17)6(16)4(2-15)19-10/h3-4,6-7,10,12,15-16H,2,11H2,1H3/q-1/b12-9+/t4-,6+,7+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2012 kcal/mol

Physical Properties
Molecular Weight: 271.253 g/mol	logS: -0.28677	SlogP: -1.41773	Reactive groups: 0

Topological Properties
Globularity: 0.0590095	Sterimol/B1: 1.406	Sterimol/B2: 3.31074	Sterimol/B3: 3.86728
Sterimol/B4: 6.23594	Sterimol/L: 14.4484

Surface and Volume Properties
Accessible surface: 466.439	Positive charged surface: 333.07	Negative charged surface: 133.369	Volume: 232.875
Hydrophobic surface: 246.067	Hydrophilic surface: 220.372

Pharmacophoric Properties
Hydrogen bond donors: 4	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

search links for this molecule:

Parent related molecule:

MMs03168793
PUBCHEM-ZINC04772427