MMsINC Database Search


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

MMsINC code: MMs03363631

Type: Neutral
Formula: C₂₀H₁₆N₄O

SMILES:

O=C(N=Nc1[nH]c(N)c2c1cccc2)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C20H16N4O/c21-19-16-10-3-4-11-17(16)20(22-19)24-23-18(25)12-14-8-5-7-13-6-1-2-9-15(13)14/h1-11,22H,12,21H2/b24-23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.669 kcal/mol

Physical Properties
Molecular Weight: 328.375 g/mol	logS: -6.21288	SlogP: 4.75627	Reactive groups: 0

Topological Properties
Globularity: 0.0922793	Sterimol/B1: 2.89231	Sterimol/B2: 3.09658	Sterimol/B3: 5.9977
Sterimol/B4: 6.40174	Sterimol/L: 17.1767

Surface and Volume Properties
Accessible surface: 600.373	Positive charged surface: 314.321	Negative charged surface: 266.435	Volume: 313.5
Hydrophobic surface: 487.979	Hydrophilic surface: 112.394

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.