MMsINC Database Search


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

MMsINC code: MMs01531514

Type: Neutral
Formula: C₁₇H₁₂N₂O₄

SMILES:

OC(=O)C(=Cc1nc(n2c1C=CC=C2)-c1ccccc1)C(O)=O

InChI:

InChI=1/C17H12N2O4/c20-16(21)12(17(22)23)10-13-14-8-4-5-9-19(14)15(18-13)11-6-2-1-3-7-11/h1-10H,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6939 kcal/mol

Physical Properties
Molecular Weight: 308.293 g/mol	logS: -4.25605	SlogP: 2.6002	Reactive groups: 0

Topological Properties
Globularity: 0.0581062	Sterimol/B1: 2.82845	Sterimol/B2: 2.94906	Sterimol/B3: 3.44993
Sterimol/B4: 8.75546	Sterimol/L: 14.4699

Surface and Volume Properties
Accessible surface: 523.879	Positive charged surface: 281.067	Negative charged surface: 242.812	Volume: 275.625
Hydrophobic surface: 356.368	Hydrophilic surface: 167.511

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs01531515
ENAMINE-ZINC04136708