MMsINC Database Search


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

MMsINC code: MMs00325891

Type: Neutral
Formula: C₁₈H₁₆N₆O₂

SMILES:

O(C)c1cc(ccc1O)\C=N\Nc1nc2[nH]c3c(cc(cc3)C)c2nn1

InChI:

InChI=1/C18H16N6O2/c1-10-3-5-13-12(7-10)16-17(20-13)21-18(24-22-16)23-19-9-11-4-6-14(25)15(8-11)26-2/h3-9,25H,1-2H3,(H2,20,21,23,24)/b19-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.232 kcal/mol

Physical Properties
Molecular Weight: 348.366 g/mol	logS: -5.53656	SlogP: 2.97472	Reactive groups: 0

Topological Properties
Globularity: 0.00286811	Sterimol/B1: 2.37109	Sterimol/B2: 2.50699	Sterimol/B3: 2.78871
Sterimol/B4: 6.57911	Sterimol/L: 20.6351

Surface and Volume Properties
Accessible surface: 628.925	Positive charged surface: 406.624	Negative charged surface: 216.672	Volume: 319.375
Hydrophobic surface: 424.614	Hydrophilic surface: 204.311

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.