MMsINC Database Search


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

MMsINC code: MMs02642797

Type: Neutral
Formula: C₁₈H₁₅N₃

SMILES:

n1c2n(cc1-c1ccc(cc1)C)-c1c(N2C=C)cccc1

InChI:

InChI=1/C18H15N3/c1-3-20-16-6-4-5-7-17(16)21-12-15(19-18(20)21)14-10-8-13(2)9-11-14/h3-12H,1H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6738 kcal/mol

Physical Properties
Molecular Weight: 273.339 g/mol	logS: -5.54656	SlogP: 4.44272	Reactive groups: 1

Topological Properties
Globularity: 0.00270974	Sterimol/B1: 2.10394	Sterimol/B2: 2.51227	Sterimol/B3: 4.48938
Sterimol/B4: 6.27428	Sterimol/L: 16.5182

Surface and Volume Properties
Accessible surface: 525.655	Positive charged surface: 273.876	Negative charged surface: 251.779	Volume: 280.125
Hydrophobic surface: 454.556	Hydrophilic surface: 71.099

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.