MMsINC Database Search


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

MMsINC code: MMs03202106

Type: Neutral
Formula: C₁₆H₂₀N₄O₂

SMILES:

O(C)c1cc(cc(OC)c1\C=C\C)Cc1cnc(nc1N)N

InChI:

InChI=1/C16H20N4O2/c1-4-5-12-13(21-2)7-10(8-14(12)22-3)6-11-9-19-16(18)20-15(11)17/h4-5,7-9H,6H2,1-3H3,(H4,17,18,19,20)/b5-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8106 kcal/mol

Physical Properties
Molecular Weight: 300.362 g/mol	logS: -3.65983	SlogP: 2.28207	Reactive groups: 0

Topological Properties
Globularity: 0.114658	Sterimol/B1: 3.06958	Sterimol/B2: 4.85961	Sterimol/B3: 5.32822
Sterimol/B4: 6.54062	Sterimol/L: 15.6444

Surface and Volume Properties
Accessible surface: 558.099	Positive charged surface: 448.196	Negative charged surface: 109.903	Volume: 295.625
Hydrophobic surface: 384.901	Hydrophilic surface: 173.198

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.