MMsINC Database Search


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

MMsINC code: MMs01730346

Type: Ionized
Formula: C₁₉H₁₄N₅O₂-

SMILES:

O=C([O-])c1ccc(Nc2ncnc3n(ncc23)-c2ccc(cc2)C)cc1

InChI:

InChI=1/C19H15N5O2/c1-12-2-8-15(9-3-12)24-18-16(10-22-24)17(20-11-21-18)23-14-6-4-13(5-7-14)19(25)26/h2-11H,1H3,(H,25,26)(H,20,21,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7364 kcal/mol

Physical Properties
Molecular Weight: 344.354 g/mol	logS: -5.68818	SlogP: 2.23102	Reactive groups: 0

Topological Properties
Globularity: 0.00387887	Sterimol/B1: 2.32491	Sterimol/B2: 2.50985	Sterimol/B3: 4.01431
Sterimol/B4: 4.89838	Sterimol/L: 20.5469

Surface and Volume Properties
Accessible surface: 596.976	Positive charged surface: 333.421	Negative charged surface: 257.861	Volume: 319.875
Hydrophobic surface: 435.011	Hydrophilic surface: 161.965

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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:

Parent related molecule:

MMs01730345
IBS-ZINC00122982