MMsINC Database Search


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

MMsINC code: MMs03197066

Type: Neutral
Formula: C₁₅H₁₄N₂O₃

SMILES:

O(C)c1cc(ccc1)C(O\N=C(/N)\c1ccccc1)=O

InChI:

InChI=1/C15H14N2O3/c1-19-13-9-5-8-12(10-13)15(18)20-17-14(16)11-6-3-2-4-7-11/h2-10H,1H3,(H2,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.991 kcal/mol

Physical Properties
Molecular Weight: 270.288 g/mol	logS: -3.97861	SlogP: 2.1725	Reactive groups: 0

Topological Properties
Globularity: 0.00219519	Sterimol/B1: 2.37479	Sterimol/B2: 2.37531	Sterimol/B3: 3.45535
Sterimol/B4: 5.1588	Sterimol/L: 17.9198

Surface and Volume Properties
Accessible surface: 514.491	Positive charged surface: 306.195	Negative charged surface: 208.297	Volume: 259.125
Hydrophobic surface: 405.885	Hydrophilic surface: 108.606

Pharmacophoric Properties
Hydrogen bond donors: 1	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.