MMsINC Database Search


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

MMsINC code: MMs02012956

Type: Neutral
Formula: C₂₃H₁₇N₅O

SMILES:

O=C/1Nc2c(cccc2)\C\1=N\Nc1nc(c2cc(ccc2n1)C)-c1ccccc1

InChI:

InChI=1/C23H17N5O/c1-14-11-12-19-17(13-14)20(15-7-3-2-4-8-15)26-23(25-19)28-27-21-16-9-5-6-10-18(16)24-22(21)29/h2-13H,1H3,(H,24,27,29)(H,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.012 kcal/mol

Physical Properties
Molecular Weight: 379.423 g/mol	logS: -7.87702	SlogP: 4.37352	Reactive groups: 0

Topological Properties
Globularity: 0.0128893	Sterimol/B1: 2.71472	Sterimol/B2: 2.7285	Sterimol/B3: 3.16797
Sterimol/B4: 9.25884	Sterimol/L: 17.9897

Surface and Volume Properties
Accessible surface: 656.456	Positive charged surface: 373.09	Negative charged surface: 276.408	Volume: 359.375
Hydrophobic surface: 514.444	Hydrophilic surface: 142.012

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.