MMsINC Database Search


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

MMsINC code: MMs02642913

Type: Neutral
Formula: C₁₈H₁₇N₃

SMILES:

n1c(nc(Nc2ccccc2C)cc1C)-c1ccccc1

InChI:

InChI=1/C18H17N3/c1-13-8-6-7-11-16(13)20-17-12-14(2)19-18(21-17)15-9-4-3-5-10-15/h3-12H,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2643 kcal/mol

Physical Properties
Molecular Weight: 275.355 g/mol	logS: -5.37884	SlogP: 4.50404	Reactive groups: 0

Topological Properties
Globularity: 0.0314447	Sterimol/B1: 2.23166	Sterimol/B2: 3.71035	Sterimol/B3: 5.57844
Sterimol/B4: 6.34482	Sterimol/L: 13.97

Surface and Volume Properties
Accessible surface: 522.937	Positive charged surface: 309.176	Negative charged surface: 209.145	Volume: 285.5
Hydrophobic surface: 489.233	Hydrophilic surface: 33.704

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.