MMsINC Database Search


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MMsINC code: MMs02470187

Type: Ionized
Formula: C₉H₁₂N₃O₆-

SMILES:

O1C(CO)C(O)C([O-])C1n1nc(nc1)C(OC)=O

InChI:

InChI=1/C9H12N3O6/c1-17-9(16)7-10-3-12(11-7)8-6(15)5(14)4(2-13)18-8/h3-6,8,13-14H,2H2,1H3/q-1/t4-,5+,6-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7943 kcal/mol

Physical Properties
Molecular Weight: 258.21 g/mol	logS: 0.27295	SlogP: -1.7901	Reactive groups: 0

Topological Properties
Globularity: 0.0842039	Sterimol/B1: 3.41289	Sterimol/B2: 3.56484	Sterimol/B3: 3.78792
Sterimol/B4: 5.30589	Sterimol/L: 14.1072

Surface and Volume Properties
Accessible surface: 446.517	Positive charged surface: 297.384	Negative charged surface: 149.133	Volume: 210.875
Hydrophobic surface: 231.432	Hydrophilic surface: 215.085

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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:

MMs02470186
NCID-ZINC05519740