MMsINC Database Search


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

MMsINC code: MMs00209980

Type: Neutral
Formula: C₁₉H₁₄N₄O

SMILES:

Oc1ccccc1Nc1nc(nc2c1cccc2)-c1cccnc1

InChI:

InChI=1/C19H14N4O/c24-17-10-4-3-9-16(17)22-19-14-7-1-2-8-15(14)21-18(23-19)13-6-5-11-20-12-13/h1-12,24H,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3177 kcal/mol

Physical Properties
Molecular Weight: 314.348 g/mol	logS: -5.13157	SlogP: 4.141	Reactive groups: 0

Topological Properties
Globularity: 0.0177145	Sterimol/B1: 2.46494	Sterimol/B2: 2.69393	Sterimol/B3: 2.9043
Sterimol/B4: 11.0916	Sterimol/L: 13.7662

Surface and Volume Properties
Accessible surface: 541.746	Positive charged surface: 318.059	Negative charged surface: 212.616	Volume: 297.625
Hydrophobic surface: 442.715	Hydrophilic surface: 99.031

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.