MMsINC Database Search


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

MMsINC code: MMs02082554

Type: Neutral
Formula: C₁₃H₁₅N₃O₃

SMILES:

O=C(Nc1ccc(NC(=O)C)cc1)C(=O)NCC=C

InChI:

InChI=1/C13H15N3O3/c1-3-8-14-12(18)13(19)16-11-6-4-10(5-7-11)15-9(2)17/h3-7H,1,8H2,2H3,(H,14,18)(H,15,17)(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9037 kcal/mol

Physical Properties
Molecular Weight: 261.281 g/mol	logS: -2.46522	SlogP: 0.8857	Reactive groups: 0

Topological Properties
Globularity: 0.0202904	Sterimol/B1: 2.41987	Sterimol/B2: 2.94846	Sterimol/B3: 2.95357
Sterimol/B4: 5.53626	Sterimol/L: 18.1707

Surface and Volume Properties
Accessible surface: 516.893	Positive charged surface: 313.254	Negative charged surface: 203.639	Volume: 247.875
Hydrophobic surface: 307.798	Hydrophilic surface: 209.095

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.