MMsINC Database Search


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MMsINC code: MMs03095809

Type: Ionized
Formula: C₁₁H₈N₅O₄-

SMILES:

O=C1NC(=O)NC(N)=C1N=Nc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C11H9N5O4/c12-8-7(9(17)14-11(20)13-8)16-15-6-3-1-2-5(4-6)10(18)19/h1-4H,(H,18,19)(H4,12,13,14,17,20)/p-1/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.95991 kcal/mol

Physical Properties
Molecular Weight: 274.216 g/mol	logS: -2.61785	SlogP: -0.899	Reactive groups: 0

Topological Properties
Globularity: 0.00469913	Sterimol/B1: 2.32012	Sterimol/B2: 2.50696	Sterimol/B3: 2.50717
Sterimol/B4: 6.52082	Sterimol/L: 15.3097

Surface and Volume Properties
Accessible surface: 464.659	Positive charged surface: 228.09	Negative charged surface: 236.569	Volume: 225.625
Hydrophobic surface: 161.269	Hydrophilic surface: 303.39

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs03095808
PUBCHEM-ZINC04171163