MMsINC Database Search


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

MMsINC code: MMs01206883

Type: Neutral
Formula: C₁₇H₁₅N₃

SMILES:

n1c(nc2c(cccc2)c1NC1CC1)-c1ccccc1

InChI:

InChI=1/C17H15N3/c1-2-6-12(7-3-1)16-19-15-9-5-4-8-14(15)17(20-16)18-13-10-11-13/h1-9,13H,10-11H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6109 kcal/mol

Physical Properties
Molecular Weight: 261.328 g/mol	logS: -5.48018	SlogP: 3.8711	Reactive groups: 0

Topological Properties
Globularity: 0.0232653	Sterimol/B1: 2.71129	Sterimol/B2: 2.93589	Sterimol/B3: 5.22062
Sterimol/B4: 7.11473	Sterimol/L: 13.3625

Surface and Volume Properties
Accessible surface: 514.883	Positive charged surface: 285.84	Negative charged surface: 217.971	Volume: 266.25
Hydrophobic surface: 431.557	Hydrophilic surface: 83.326

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.