MMsINC Database Search


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MMsINC code: MMs03305273

Type: Ionized
Formula: C₁₁H₈N₃O₄-

SMILES:

O=C1NC(=NC(=O)C1)Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C11H9N3O4/c15-8-5-9(16)14-11(13-8)12-7-3-1-6(2-4-7)10(17)18/h1-4H,5H2,(H,17,18)(H2,12,13,14,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=1.68541 kcal/mol

Physical Properties
Molecular Weight: 246.202 g/mol	logS: -2.55819	SlogP: -1.1355	Reactive groups: 0

Topological Properties
Globularity: 0.00861694	Sterimol/B1: 2.13242	Sterimol/B2: 2.93377	Sterimol/B3: 3.3092
Sterimol/B4: 5.235	Sterimol/L: 14.4831

Surface and Volume Properties
Accessible surface: 432.706	Positive charged surface: 207.98	Negative charged surface: 224.726	Volume: 208
Hydrophobic surface: 183.804	Hydrophilic surface: 248.902

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs03305272
PUBCHEM-ZINC05553268