MMsINC Database Search


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

MMsINC code: MMs00478149

Type: Neutral
Formula: C₁₉H₁₅N₃O₃

SMILES:

O=C1\C(=C\N(C(=O)C)c2ccccc2)\C(=O)NN=C1c1ccccc1

InChI:

InChI=1/C19H15N3O3/c1-13(23)22(15-10-6-3-7-11-15)12-16-18(24)17(20-21-19(16)25)14-8-4-2-5-9-14/h2-12H,1H3,(H,21,25)/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=203.192 kcal/mol

Physical Properties
Molecular Weight: 333.347 g/mol	logS: -4.7292	SlogP: 2.0266	Reactive groups: 1

Topological Properties
Globularity: 0.0681714	Sterimol/B1: 3.14895	Sterimol/B2: 3.25164	Sterimol/B3: 3.88185
Sterimol/B4: 6.93667	Sterimol/L: 16.1507

Surface and Volume Properties
Accessible surface: 550.709	Positive charged surface: 291.419	Negative charged surface: 259.29	Volume: 305.875
Hydrophobic surface: 413.432	Hydrophilic surface: 137.277

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.