MMsINC Database Search


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

MMsINC code: MMs00848731

Type: Ionized
Formula: C₁₂H₇N₂O₂-

SMILES:

O=C([O-])c1ncc2[nH]c3c(c2c1)cccc3

InChI:

InChI=1/C12H8N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-6,14H,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7068 kcal/mol

Physical Properties
Molecular Weight: 211.2 g/mol	logS: -2.64609	SlogP: 1.0796	Reactive groups: 0

Topological Properties
Globularity: 9.86304e-09	Sterimol/B1: 2.09728	Sterimol/B2: 2.09764	Sterimol/B3: 2.6126
Sterimol/B4: 5.99587	Sterimol/L: 13.3918

Surface and Volume Properties
Accessible surface: 398.071	Positive charged surface: 193.868	Negative charged surface: 193.187	Volume: 191
Hydrophobic surface: 269.505	Hydrophilic surface: 128.566

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:

MMs00848730
CHEMDIV-ZINC00269754