MMsINC Database Search


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

MMsINC code: MMs03451380

Type: Neutral
Formula: C₁₇H₁₂N₂O₃

SMILES:

Oc1c2nc(ccc2ccc1C(O)=O)\C=C\c1cccnc1

InChI:

InChI=1/C17H12N2O3/c20-16-14(17(21)22)8-5-12-4-7-13(19-15(12)16)6-3-11-2-1-9-18-10-11/h1-10,20H,(H,21,22)/b6-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9083 kcal/mol

Physical Properties
Molecular Weight: 292.294 g/mol	logS: -2.72293	SlogP: 3.204	Reactive groups: 0

Topological Properties
Globularity: 0.00124603	Sterimol/B1: 2.11067	Sterimol/B2: 2.15597	Sterimol/B3: 3.20907
Sterimol/B4: 6.77983	Sterimol/L: 17.0484

Surface and Volume Properties
Accessible surface: 521.902	Positive charged surface: 310.46	Negative charged surface: 205.907	Volume: 268.875
Hydrophobic surface: 359.287	Hydrophilic surface: 162.615

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03451381
PUBCHEM-ZINC05933483