MMsINC Database Search


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

MMsINC code: MMs02217931

Type: Ionized
Formula: C₁₂H₉N₂O₂-

SMILES:

O=C([O-])C1N=Cc2[nH]c3c(c2C1)cccc3

InChI:

InChI=1/C12H10N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,6,10,14H,5H2,(H,15,16)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5641 kcal/mol

Physical Properties
Molecular Weight: 213.216 g/mol	logS: -2.36874	SlogP: 0.26137	Reactive groups: 0

Topological Properties
Globularity: 0.0326985	Sterimol/B1: 2.51292	Sterimol/B2: 2.86524	Sterimol/B3: 2.90624
Sterimol/B4: 6.01448	Sterimol/L: 13.2334

Surface and Volume Properties
Accessible surface: 404.991	Positive charged surface: 219.733	Negative charged surface: 179.852	Volume: 194.875
Hydrophobic surface: 244.528	Hydrophilic surface: 160.463

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02217930
NCID-ZINC00842418