MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00477607

Type: Ionized
Formula: C₁₁H₁₀N₃O₄-

SMILES:

O=C(N\C(=C/NC(=O)N)\C(=O)[O-])c1ccccc1

InChI:

InChI=1/C11H11N3O4/c12-11(18)13-6-8(10(16)17)14-9(15)7-4-2-1-3-5-7/h1-6H,(H,14,15)(H,16,17)(H3,12,13,18)/p-1/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0651 kcal/mol

Physical Properties
Molecular Weight: 248.218 g/mol	logS: -2.2452	SlogP: -1.324	Reactive groups: 0

Topological Properties
Globularity: 0.0394577	Sterimol/B1: 2.81747	Sterimol/B2: 3.17024	Sterimol/B3: 3.75221
Sterimol/B4: 4.66501	Sterimol/L: 15.4778

Surface and Volume Properties
Accessible surface: 458.988	Positive charged surface: 228.398	Negative charged surface: 230.59	Volume: 216.5
Hydrophobic surface: 223.728	Hydrophilic surface: 235.26

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:

MMs00477606
AURORAFEINCHEMIE-ZINC06664830