MMsINC Database Search


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

MMsINC code: MMs02006944

Type: Neutral
Formula: C₁₉H₁₄N₆O

SMILES:

O=C1NC=C(\C=N\N=C\c2cccnc2)C(Nc2ccccc2)=C1C#N

InChI:

InChI=1/C19H14N6O/c20-9-17-18(25-16-6-2-1-3-7-16)15(12-22-19(17)26)13-24-23-11-14-5-4-8-21-10-14/h1-8,10-13H,(H2,22,25,26)/b23-11+,24-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.376 kcal/mol

Physical Properties
Molecular Weight: 342.362 g/mol	logS: -3.61956	SlogP: 2.38978	Reactive groups: 0

Topological Properties
Globularity: 0.0615335	Sterimol/B1: 2.69488	Sterimol/B2: 3.06605	Sterimol/B3: 4.59779
Sterimol/B4: 9.22494	Sterimol/L: 17.4101

Surface and Volume Properties
Accessible surface: 614.318	Positive charged surface: 373.386	Negative charged surface: 240.931	Volume: 323.875
Hydrophobic surface: 397.333	Hydrophilic surface: 216.985

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.