MMsINC Database Search


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

MMsINC code: MMs01717155

Type: Neutral
Formula: C₁₉H₁₆N₆O₂

SMILES:

O(C)c1cc(ccc1O)\C=N\Nc1nnc(c2c1cccc2)-c1[nH]ccn1

InChI:

InChI=1/C19H16N6O2/c1-27-16-10-12(6-7-15(16)26)11-22-24-18-14-5-3-2-4-13(14)17(23-25-18)19-20-8-9-21-19/h2-11,26H,1H3,(H,20,21)(H,24,25)/b22-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.887 kcal/mol

Physical Properties
Molecular Weight: 360.377 g/mol	logS: -4.87784	SlogP: 3.1801	Reactive groups: 0

Topological Properties
Globularity: 0.0021344	Sterimol/B1: 2.36698	Sterimol/B2: 2.38295	Sterimol/B3: 4.72007
Sterimol/B4: 6.78288	Sterimol/L: 19.5168

Surface and Volume Properties
Accessible surface: 630.21	Positive charged surface: 404.68	Negative charged surface: 214.458	Volume: 331.375
Hydrophobic surface: 435.443	Hydrophilic surface: 194.767

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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.