MMsINC Database Search


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

MMsINC code: MMs00448405

Type: Ionized
Formula: C₁₂H₉N₂O₂-

SMILES:

O=C([O-])c1cccnc1Nc1ccccc1

InChI:

InChI=1/C12H10N2O2/c15-12(16)10-7-4-8-13-11(10)14-9-5-2-1-3-6-9/h1-8H,(H,13,14)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.6734 kcal/mol

Physical Properties
Molecular Weight: 213.216 g/mol	logS: -2.28817	SlogP: 1.1887	Reactive groups: 0

Topological Properties
Globularity: 5.37333e-08	Sterimol/B1: 2.09724	Sterimol/B2: 2.09833	Sterimol/B3: 4.09646
Sterimol/B4: 5.16753	Sterimol/L: 12.7569

Surface and Volume Properties
Accessible surface: 408.755	Positive charged surface: 219.712	Negative charged surface: 189.044	Volume: 198.5
Hydrophobic surface: 315.449	Hydrophilic surface: 93.306

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:

MMs00448404
AURORAFEINCHEMIE-ZINC01394979