MMsINC Database Search


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

MMsINC code: MMs00779367

Type: Neutral
Formula: C₁₉H₂₀N₆O

SMILES:

O=C(\N=C(\Nc1nc(c2cc(ccc2n1)CC)C)/N)c1ccccc1N

InChI:

InChI=1/C19H20N6O/c1-3-12-8-9-16-14(10-12)11(2)22-19(23-16)25-18(21)24-17(26)13-6-4-5-7-15(13)20/h4-10H,3,20H2,1-2H3,(H3,21,22,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3116 kcal/mol

Physical Properties
Molecular Weight: 348.41 g/mol	logS: -6.15885	SlogP: 2.64979	Reactive groups: 0

Topological Properties
Globularity: 0.0145866	Sterimol/B1: 2.06488	Sterimol/B2: 3.81821	Sterimol/B3: 4.17926
Sterimol/B4: 5.37756	Sterimol/L: 20.221

Surface and Volume Properties
Accessible surface: 622.411	Positive charged surface: 399.08	Negative charged surface: 218.324	Volume: 334.125
Hydrophobic surface: 424.927	Hydrophilic surface: 197.484

Pharmacophoric Properties
Hydrogen bond donors: 3	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.