MMsINC Database Search


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

MMsINC code: MMs03167432

Type: Neutral
Formula: C₁₈H₁₅N₃

SMILES:

n1c2c(ccc1N\N=C\C=C\c1ccccc1)cccc2

InChI:

InChI=1/C18H15N3/c1-2-7-15(8-3-1)9-6-14-19-21-18-13-12-16-10-4-5-11-17(16)20-18/h1-14H,(H,20,21)/b9-6+,19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5137 kcal/mol

Physical Properties
Molecular Weight: 273.339 g/mol	logS: -4.41253	SlogP: 4.3459	Reactive groups: 0

Topological Properties
Globularity: 4.97603e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.0988	Sterimol/B3: 3.62639
Sterimol/B4: 6.15752	Sterimol/L: 18.3748

Surface and Volume Properties
Accessible surface: 563.884	Positive charged surface: 304.7	Negative charged surface: 253.649	Volume: 283.125
Hydrophobic surface: 491.218	Hydrophilic surface: 72.666

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.