MMsINC Database Search


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

MMsINC code: MMs00237938

Type: Neutral
Formula: C₁₇H₁₅N₃O₃

SMILES:

O1N=C(N(CC(=O)NCc2ccccc2)C1=O)c1ccccc1

InChI:

InChI=1/C17H15N3O3/c21-15(18-11-13-7-3-1-4-8-13)12-20-16(19-23-17(20)22)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4822 kcal/mol

Physical Properties
Molecular Weight: 309.325 g/mol	logS: -4.50536	SlogP: 2.3832	Reactive groups: 0

Topological Properties
Globularity: 0.0381429	Sterimol/B1: 2.59215	Sterimol/B2: 3.62984	Sterimol/B3: 4.6896
Sterimol/B4: 6.92865	Sterimol/L: 15.4004

Surface and Volume Properties
Accessible surface: 544.825	Positive charged surface: 290.131	Negative charged surface: 254.694	Volume: 289
Hydrophobic surface: 413.74	Hydrophilic surface: 131.085

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.