MMsINC Database Search


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MMsINC code: MMs02049738

Type: Neutral
Formula: C₁₆H₂₀N₆O

SMILES:

OCCN(C)c1nc(NCc2ccccc2)c2c(n1)n(nc2)C

InChI:

InChI=1/C16H20N6O/c1-21(8-9-23)16-19-14(13-11-18-22(2)15(13)20-16)17-10-12-6-4-3-5-7-12/h3-7,11,23H,8-10H2,1-2H3,(H,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.2109 kcal/mol

Physical Properties
Molecular Weight: 312.377 g/mol	logS: -3.4312	SlogP: 2.0295	Reactive groups: 0

Topological Properties
Globularity: 0.0789423	Sterimol/B1: 2.51568	Sterimol/B2: 3.38575	Sterimol/B3: 3.94866
Sterimol/B4: 9.51122	Sterimol/L: 15.004

Surface and Volume Properties
Accessible surface: 585.31	Positive charged surface: 458.266	Negative charged surface: 121.484	Volume: 307.875
Hydrophobic surface: 476.568	Hydrophilic surface: 108.742

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.