MMsINC Database Search


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

MMsINC code: MMs01690422

Type: Neutral
Formula: C₁₉H₁₅N₅O₂

SMILES:

O=C1NN=C(c2c1cccc2)C(=O)N\N=C\c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C19H15N5O2/c1-11-15(12-6-4-5-9-16(12)21-11)10-20-23-19(26)17-13-7-2-3-8-14(13)18(25)24-22-17/h2-10,21H,1H3,(H,23,26)(H,24,25)/b20-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.348 kcal/mol

Physical Properties
Molecular Weight: 345.362 g/mol	logS: -4.97445	SlogP: 2.07412	Reactive groups: 0

Topological Properties
Globularity: 0.00166496	Sterimol/B1: 2.09923	Sterimol/B2: 2.39032	Sterimol/B3: 2.51208
Sterimol/B4: 7.50438	Sterimol/L: 18.8957

Surface and Volume Properties
Accessible surface: 596.96	Positive charged surface: 339.362	Negative charged surface: 251.783	Volume: 316.625
Hydrophobic surface: 400.593	Hydrophilic surface: 196.367

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.