MMsINC Database Search


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

MMsINC code: MMs02334284

Type: Tautomer
Formula: C₁₂H₁₅N₃

SMILES:

n1ccn(c1)CN(Cc1ccccc1)C

InChI:

InChI=1/C12H15N3/c1-14(11-15-8-7-13-10-15)9-12-5-3-2-4-6-12/h2-8,10H,9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1317 kcal/mol

Physical Properties
Molecular Weight: 201.273 g/mol	logS: -1.2544	SlogP: 2.5054	Reactive groups: 0

Topological Properties
Globularity: 0.118209	Sterimol/B1: 2.26269	Sterimol/B2: 3.0657	Sterimol/B3: 3.75259
Sterimol/B4: 5.26048	Sterimol/L: 13.4169

Surface and Volume Properties
Accessible surface: 428.722	Positive charged surface: 314.256	Negative charged surface: 114.465	Volume: 213.75
Hydrophobic surface: 383.983	Hydrophilic surface: 44.739

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Parent related molecule:

MMs02334283
NCID-ZINC01705807