MMsINC Database Search


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

MMsINC code: MMs03106908

Type: Neutral
Formula: C₁₈H₁₄N₄

SMILES:

n1c(nc2c(cccc2)c1-n1ccnc1)-c1ccccc1C

InChI:

InChI=1/C18H14N4/c1-13-6-2-3-7-14(13)17-20-16-9-5-4-8-15(16)18(21-17)22-11-10-19-12-22/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4077 kcal/mol

Physical Properties
Molecular Weight: 286.338 g/mol	logS: -5.92735	SlogP: 3.79092	Reactive groups: 0

Topological Properties
Globularity: 0.0694098	Sterimol/B1: 2.28656	Sterimol/B2: 4.03816	Sterimol/B3: 4.27159
Sterimol/B4: 7.89662	Sterimol/L: 13.5635

Surface and Volume Properties
Accessible surface: 518.057	Positive charged surface: 300.227	Negative charged surface: 207.816	Volume: 280.5
Hydrophobic surface: 453.175	Hydrophilic surface: 64.882

Pharmacophoric Properties
Hydrogen bond donors: 0	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.