MMsINC Database Search


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

MMsINC code: MMs01075096

Type: Ionized
Formula: C₁₂H₇N₂O₃-

SMILES:

o1nc(cc1-c1c2c([nH]c1)cccc2)C(=O)[O-]

InChI:

InChI=1/C12H8N2O3/c15-12(16)10-5-11(17-14-10)8-6-13-9-4-2-1-3-7(8)9/h1-6,13H,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3915 kcal/mol

Physical Properties
Molecular Weight: 227.199 g/mol	logS: -3.09908	SlogP: 1.1864	Reactive groups: 0

Topological Properties
Globularity: 2.72283e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09819	Sterimol/B3: 2.51521
Sterimol/B4: 6.03679	Sterimol/L: 14.0542

Surface and Volume Properties
Accessible surface: 408.471	Positive charged surface: 176.25	Negative charged surface: 226.836	Volume: 198.25
Hydrophobic surface: 239.973	Hydrophilic surface: 168.498

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs01075095
CHEMSTAR-ZINC00409012