MMsINC Database Search


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

MMsINC code: MMs03943885

Type: Neutral
Formula: C₁₄H₁₂N₂O₃

SMILES:

OC(=O)/C(/NC(=O)c1ccccc1)=C\c1[nH]ccc1

InChI:

InChI=1/C14H12N2O3/c17-13(10-5-2-1-3-6-10)16-12(14(18)19)9-11-7-4-8-15-11/h1-9,15H,(H,16,17)(H,18,19)/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7183 kcal/mol

Physical Properties
Molecular Weight: 256.261 g/mol	logS: -2.46226	SlogP: 1.8702	Reactive groups: 0

Topological Properties
Globularity: 0.0778216	Sterimol/B1: 3.09279	Sterimol/B2: 3.42184	Sterimol/B3: 4.17255
Sterimol/B4: 6.99619	Sterimol/L: 12.9128

Surface and Volume Properties
Accessible surface: 463.133	Positive charged surface: 235.224	Negative charged surface: 227.909	Volume: 238
Hydrophobic surface: 319.052	Hydrophilic surface: 144.081

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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

MMs03943886
SPECS-ZINC05046160