MMsINC Database Search


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MMsINC code: MMs02348826

Type: Ionized
Formula: C₈H₁₀N₃O₆-

SMILES:

O1C(CO)C(O)C([O-])C1N1C=C[N+]([O-])=NC1=O

InChI:

InChI=1/C8H10N3O6/c12-3-4-5(13)6(14)7(17-4)10-1-2-11(16)9-8(10)15/h1-2,4-7,12-13H,3H2/q-1/t4-,5+,6+,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.4179 kcal/mol

Physical Properties
Molecular Weight: 244.183 g/mol	logS: 0.08994	SlogP: -1.2671	Reactive groups: 0

Topological Properties
Globularity: 0.152661	Sterimol/B1: 2.692	Sterimol/B2: 3.42632	Sterimol/B3: 4.33751
Sterimol/B4: 5.47898	Sterimol/L: 12.6935

Surface and Volume Properties
Accessible surface: 403.93	Positive charged surface: 194.165	Negative charged surface: 209.766	Volume: 190
Hydrophobic surface: 173.035	Hydrophilic surface: 230.895

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:

MMs02348825
NCID-ZINC01724890