MMsINC Database Search


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

MMsINC code: MMs00714765

Type: Ionized
Formula: C₁₁H₉N₂O₅-

SMILES:

Oc1ccc(cc1)C(=O)NNC(=O)\C=C\C(=O)[O-]

InChI:

InChI=1/C11H10N2O5/c14-8-3-1-7(2-4-8)11(18)13-12-9(15)5-6-10(16)17/h1-6,14H,(H,12,15)(H,13,18)(H,16,17)/p-1/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.828 kcal/mol

Physical Properties
Molecular Weight: 249.202 g/mol	logS: -2.21566	SlogP: -1.5407	Reactive groups: 0

Topological Properties
Globularity: 0.00552441	Sterimol/B1: 2.19036	Sterimol/B2: 2.53805	Sterimol/B3: 2.61229
Sterimol/B4: 5.23258	Sterimol/L: 16.9789

Surface and Volume Properties
Accessible surface: 461.556	Positive charged surface: 211.625	Negative charged surface: 249.931	Volume: 213.375
Hydrophobic surface: 193.462	Hydrophilic surface: 268.094

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs00714764
CHEMBRIDGE-ZINC02744424