MMsINC Database Search


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

MMsINC code: MMs02408457

Type: Neutral
Formula: C₂₀H₁₈N₄O₂

SMILES:

Oc1cc(O)ccc1N=Nc1ccc(N=Nc2ccccc2C)cc1C

InChI:

InChI=1/C20H18N4O2/c1-13-5-3-4-6-17(13)22-21-15-7-9-18(14(2)11-15)23-24-19-10-8-16(25)12-20(19)26/h3-12,25-26H,1-2H3/b22-21+,24-23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.054 kcal/mol

Physical Properties
Molecular Weight: 346.39 g/mol	logS: -4.76752	SlogP: 6.54544	Reactive groups: 0

Topological Properties
Globularity: 0.00401943	Sterimol/B1: 2.1157	Sterimol/B2: 2.20632	Sterimol/B3: 2.61376
Sterimol/B4: 8.14229	Sterimol/L: 20.7411

Surface and Volume Properties
Accessible surface: 637.713	Positive charged surface: 362.927	Negative charged surface: 274.786	Volume: 332.625
Hydrophobic surface: 540.36	Hydrophilic surface: 97.353

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.