MMsINC Database Search


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

MMsINC code: MMs00883268

Type: Ionized
Formula: C₁₇H₁₁N₂O₃-

SMILES:

O=C(Nc1ccc(cc1)C(=O)[O-])c1nc2c(cc1)cccc2

InChI:

InChI=1/C17H12N2O3/c20-16(18-13-8-5-12(6-9-13)17(21)22)15-10-7-11-3-1-2-4-14(11)19-15/h1-10H,(H,18,20)(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8088 kcal/mol

Physical Properties
Molecular Weight: 291.286 g/mol	logS: -4.32618	SlogP: 1.8506	Reactive groups: 0

Topological Properties
Globularity: 3.36467e-08	Sterimol/B1: 2.09747	Sterimol/B2: 2.09788	Sterimol/B3: 3.54364
Sterimol/B4: 5.74947	Sterimol/L: 17.495

Surface and Volume Properties
Accessible surface: 517.365	Positive charged surface: 243.565	Negative charged surface: 268.515	Volume: 269.375
Hydrophobic surface: 365.673	Hydrophilic surface: 151.692

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00883267
CHEMDIV-ZINC02566400