MMsINC Database Search


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

MMsINC code: MMs01975306

Type: Neutral
Formula: C₁₈H₁₆N₄O

SMILES:

O(CC)c1ccccc1N\C=C(/C#N)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H16N4O/c1-2-23-17-10-6-5-9-16(17)20-12-13(11-19)18-21-14-7-3-4-8-15(14)22-18/h3-10,12,20H,2H2,1H3,(H,21,22)/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2297 kcal/mol

Physical Properties
Molecular Weight: 304.353 g/mol	logS: -4.23788	SlogP: 3.93818	Reactive groups: 0

Topological Properties
Globularity: 0.00400056	Sterimol/B1: 2.37766	Sterimol/B2: 2.37955	Sterimol/B3: 2.86312
Sterimol/B4: 8.15613	Sterimol/L: 17.7219

Surface and Volume Properties
Accessible surface: 588.818	Positive charged surface: 340.302	Negative charged surface: 248.515	Volume: 301.75
Hydrophobic surface: 455.86	Hydrophilic surface: 132.958

Pharmacophoric Properties
Hydrogen bond donors: 3	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.