MMsINC Database Search


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

MMsINC code: MMs03541661

Type: Neutral
Formula: C₁₆H₁₄N₂O₃

SMILES:

Oc1ccccc1C(=O)NNC(=O)\C=C\c1ccccc1

InChI:

InChI=1/C16H14N2O3/c19-14-9-5-4-8-13(14)16(21)18-17-15(20)11-10-12-6-2-1-3-7-12/h1-11,19H,(H,17,20)(H,18,21)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3816 kcal/mol

Physical Properties
Molecular Weight: 282.299 g/mol	logS: -3.72727	SlogP: 1.8666	Reactive groups: 0

Topological Properties
Globularity: 0.000748919	Sterimol/B1: 2.14994	Sterimol/B2: 2.18252	Sterimol/B3: 3.6662
Sterimol/B4: 4.73288	Sterimol/L: 18.7658

Surface and Volume Properties
Accessible surface: 539.132	Positive charged surface: 276.405	Negative charged surface: 262.727	Volume: 268.125
Hydrophobic surface: 400.91	Hydrophilic surface: 138.222

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.