MMsINC Database Search


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

MMsINC code: MMs02033245

Type: Neutral
Formula: C₁₇H₂₀N₆O₂

SMILES:

O1CCN(CC1)c1nc(nc2n(ncc12)C)Nc1ccccc1OC

InChI:

InChI=1/C17H20N6O2/c1-22-15-12(11-18-22)16(23-7-9-25-10-8-23)21-17(20-15)19-13-5-3-4-6-14(13)24-2/h3-6,11H,7-10H2,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.526 kcal/mol

Physical Properties
Molecular Weight: 340.387 g/mol	logS: -4.03156	SlogP: 2.3113	Reactive groups: 0

Topological Properties
Globularity: 0.039508	Sterimol/B1: 2.30692	Sterimol/B2: 2.32805	Sterimol/B3: 3.78279
Sterimol/B4: 9.81446	Sterimol/L: 15.2908

Surface and Volume Properties
Accessible surface: 586.135	Positive charged surface: 477.77	Negative charged surface: 103.906	Volume: 319.5
Hydrophobic surface: 492.899	Hydrophilic surface: 93.236

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.