MMsINC Database Search


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

MMsINC code: MMs01931620

Type: Neutral
Formula: C₁₆H₁₆N₄O

SMILES:

O=C(NCc1cccnc1)CCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H16N4O/c21-16(18-11-12-4-3-9-17-10-12)8-7-15-19-13-5-1-2-6-14(13)20-15/h1-6,9-10H,7-8,11H2,(H,18,21)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5228 kcal/mol

Physical Properties
Molecular Weight: 280.331 g/mol	logS: -2.23568	SlogP: 2.47327	Reactive groups: 0

Topological Properties
Globularity: 0.0413974	Sterimol/B1: 2.92696	Sterimol/B2: 3.54011	Sterimol/B3: 4.03008
Sterimol/B4: 4.58152	Sterimol/L: 18.2225

Surface and Volume Properties
Accessible surface: 555.801	Positive charged surface: 377.876	Negative charged surface: 177.925	Volume: 273.875
Hydrophobic surface: 443.001	Hydrophilic surface: 112.8

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.