MMsINC Database Search


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

MMsINC code: MMs01365905

Type: Neutral
Formula: C₁₆H₁₆N₄O₃

SMILES:

O=C1N(CC(=O)Nc2ccc(cc2)C#N)C(=O)NC12CCCC2

InChI:

InChI=1/C16H16N4O3/c17-9-11-3-5-12(6-4-11)18-13(21)10-20-14(22)16(19-15(20)23)7-1-2-8-16/h3-6H,1-2,7-8,10H2,(H,18,21)(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8081 kcal/mol

Physical Properties
Molecular Weight: 312.329 g/mol	logS: -3.33777	SlogP: 1.36138	Reactive groups: 0

Topological Properties
Globularity: 0.0771286	Sterimol/B1: 3.34456	Sterimol/B2: 3.48436	Sterimol/B3: 4.39298
Sterimol/B4: 5.42329	Sterimol/L: 17.1425

Surface and Volume Properties
Accessible surface: 553.427	Positive charged surface: 336.191	Negative charged surface: 217.236	Volume: 285.875
Hydrophobic surface: 343.321	Hydrophilic surface: 210.106

Pharmacophoric Properties
Hydrogen bond donors: 2	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.