MMsINC Database Search


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

MMsINC code: MMs00104759

Type: Neutral
Formula: C₁₉H₁₅N₅O₂

SMILES:

O=C1N2C=CC(=NC2=Nc2c1cccc2)Nc1ccccc1C(=O)NC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2917 kcal/mol

Physical Properties
Molecular Weight: 345.362 g/mol	logS: -4.80016	SlogP: 2.5274	Reactive groups: 0

Topological Properties
Globularity: 0.0443578	Sterimol/B1: 2.20931	Sterimol/B2: 3.6194	Sterimol/B3: 4.67231
Sterimol/B4: 6.90603	Sterimol/L: 17.7699

Surface and Volume Properties
Accessible surface: 586.778	Positive charged surface: 360.814	Negative charged surface: 225.964	Volume: 315.5
Hydrophobic surface: 467.601	Hydrophilic surface: 119.177

Pharmacophoric Properties
Hydrogen bond donors: 2	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.