MMsINC Database Search


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

MMsINC code: MMs03470310

Type: Neutral
Formula: C₁₅H₁₉N₃O₂

SMILES:

O=C1N=C(NC(=C1)Cc1ccccc1)NCCCCO

InChI:

InChI=1/C15H19N3O2/c19-9-5-4-8-16-15-17-13(11-14(20)18-15)10-12-6-2-1-3-7-12/h1-3,6-7,11,19H,4-5,8-10H2,(H2,16,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.5468 kcal/mol

Physical Properties
Molecular Weight: 273.336 g/mol	logS: -2.83699	SlogP: 0.96087	Reactive groups: 0

Topological Properties
Globularity: 0.0544706	Sterimol/B1: 2.42505	Sterimol/B2: 2.93127	Sterimol/B3: 4.87743
Sterimol/B4: 7.55229	Sterimol/L: 17.1979

Surface and Volume Properties
Accessible surface: 550.768	Positive charged surface: 371.229	Negative charged surface: 179.539	Volume: 274
Hydrophobic surface: 392.572	Hydrophilic surface: 158.196

Pharmacophoric Properties
Hydrogen bond donors: 3	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.