MMsINC Database Search


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

MMsINC code: MMs02627879

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

O=C/1Nc2c(cccc2)\C\1=C(\C(=O)N1CCCCC1)/C#N

InChI:

InChI=1/C16H15N3O2/c17-10-12(16(21)19-8-4-1-5-9-19)14-11-6-2-3-7-13(11)18-15(14)20/h2-3,6-7H,1,4-5,8-9H2,(H,18,20)/b14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2239 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -3.43247	SlogP: 1.92838	Reactive groups: 0

Topological Properties
Globularity: 0.156567	Sterimol/B1: 2.47221	Sterimol/B2: 3.97527	Sterimol/B3: 4.45208
Sterimol/B4: 8.48263	Sterimol/L: 12.6333

Surface and Volume Properties
Accessible surface: 486.952	Positive charged surface: 293.724	Negative charged surface: 193.228	Volume: 266.875
Hydrophobic surface: 327.473	Hydrophilic surface: 159.479

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.