MMsINC Database Search


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

MMsINC code: MMs00849134

Type: Neutral
Formula: C₂₀H₁₆N₄O

SMILES:

O(C)c1cc(Nc2nc(nc3c2cccc3)-c2cccnc2)ccc1

InChI:

InChI=1/C20H16N4O/c1-25-16-8-4-7-15(12-16)22-20-17-9-2-3-10-18(17)23-19(24-20)14-6-5-11-21-13-14/h2-13H,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0767 kcal/mol

Physical Properties
Molecular Weight: 328.375 g/mol	logS: -5.5439	SlogP: 4.444	Reactive groups: 0

Topological Properties
Globularity: 0.0285726	Sterimol/B1: 2.03143	Sterimol/B2: 3.92927	Sterimol/B3: 6.35028
Sterimol/B4: 7.74664	Sterimol/L: 15.401

Surface and Volume Properties
Accessible surface: 569.393	Positive charged surface: 371.968	Negative charged surface: 187.451	Volume: 317.75
Hydrophobic surface: 499.475	Hydrophilic surface: 69.918

Pharmacophoric Properties
Hydrogen bond donors: 1	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.