MMsINC Database Search


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MMsINC code: MMs02365266

Type: Ionized
Formula: C₁₂H₁₀N₃O₄-

SMILES:

O=C1NC(=O)NC(=C1)CNc1ccccc1C(=O)[O-]

InChI:

InChI=1/C12H11N3O4/c16-10-5-7(14-12(19)15-10)6-13-9-4-2-1-3-8(9)11(17)18/h1-5,13H,6H2,(H,17,18)(H2,14,15,16,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=0.219336 kcal/mol

Physical Properties
Molecular Weight: 260.229 g/mol	logS: -2.5325	SlogP: -0.8147	Reactive groups: 0

Topological Properties
Globularity: 0.0308931	Sterimol/B1: 2.7855	Sterimol/B2: 2.84897	Sterimol/B3: 3.58185
Sterimol/B4: 5.44513	Sterimol/L: 14.2097

Surface and Volume Properties
Accessible surface: 447.983	Positive charged surface: 226.287	Negative charged surface: 221.696	Volume: 224.375
Hydrophobic surface: 222.204	Hydrophilic surface: 225.779

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

MMs02365265
NCID-ZINC01757139