MMsINC Database Search


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

MMsINC code: MMs02809289

Type: Ionized
Formula: C₁₁H₇N₂O₃-

SMILES:

O=C(N)c1nc2c(cc1C(=O)[O-])cccc2

InChI:

InChI=1/C11H8N2O3/c12-10(14)9-7(11(15)16)5-6-3-1-2-4-8(6)13-9/h1-5H,(H2,12,14)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9889 kcal/mol

Physical Properties
Molecular Weight: 215.188 g/mol	logS: -2.60831	SlogP: -0.3028	Reactive groups: 0

Topological Properties
Globularity: 0.0176343	Sterimol/B1: 2.56914	Sterimol/B2: 2.94672	Sterimol/B3: 4.33698
Sterimol/B4: 4.63748	Sterimol/L: 11.5433

Surface and Volume Properties
Accessible surface: 391.743	Positive charged surface: 184.525	Negative charged surface: 201.81	Volume: 187.25
Hydrophobic surface: 192.772	Hydrophilic surface: 198.971

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02809288
PUBCHEM-ZINC01462349