MMsINC Database Search


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

MMsINC code: MMs02352477

Type: Ionized
Formula: C₁₇H₁₁N₂O₃-

SMILES:

O=C1N2C(=CC(C(=O)[O-])=C1C)c1nc3c(cc1C2)cccc3

InChI:

InChI=1/C17H12N2O3/c1-9-12(17(21)22)7-14-15-11(8-19(14)16(9)20)6-10-4-2-3-5-13(10)18-15/h2-7H,8H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.259 kcal/mol

Physical Properties
Molecular Weight: 291.286 g/mol	logS: -3.79774	SlogP: 1.2643	Reactive groups: 0

Topological Properties
Globularity: 0.0108934	Sterimol/B1: 2.62289	Sterimol/B2: 2.84286	Sterimol/B3: 3.79098
Sterimol/B4: 5.48219	Sterimol/L: 15.2767

Surface and Volume Properties
Accessible surface: 492.541	Positive charged surface: 256.741	Negative charged surface: 231.311	Volume: 263.875
Hydrophobic surface: 336.91	Hydrophilic surface: 155.631

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02352476
NCID-ZINC01729376