MMsINC Database Search


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MMsINC code: MMs02365264

Type: Ionized
Formula: C₁₂H₁₀N₃O₄-

SMILES:

O=C1NC(=O)NC(=C1)CNc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C12H11N3O4/c16-10-5-9(14-12(19)15-10)6-13-8-3-1-7(2-4-8)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)=5.04903 kcal/mol

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

Topological Properties
Globularity: 0.0416662	Sterimol/B1: 2.50798	Sterimol/B2: 2.81472	Sterimol/B3: 3.75024
Sterimol/B4: 4.65561	Sterimol/L: 15.4115

Surface and Volume Properties
Accessible surface: 463.643	Positive charged surface: 231.86	Negative charged surface: 231.783	Volume: 224
Hydrophobic surface: 201.733	Hydrophilic surface: 261.91

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:

MMs02365263
NCID-ZINC01757138