MMsINC Database Search


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

MMsINC code: MMs00371923

Type: Neutral
Formula: C₂₂H₁₇N₅

SMILES:

n1c(cc(nc1N\N=C\c1ccncc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H17N5/c1-3-7-18(8-4-1)20-15-21(19-9-5-2-6-10-19)26-22(25-20)27-24-16-17-11-13-23-14-12-17/h1-16H,(H,25,26,27)/b24-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9296 kcal/mol

Physical Properties
Molecular Weight: 351.413 g/mol	logS: -6.04373	SlogP: 4.6516	Reactive groups: 0

Topological Properties
Globularity: 4.38222e-07	Sterimol/B1: 2.09974	Sterimol/B2: 2.10452	Sterimol/B3: 2.55184
Sterimol/B4: 11.2017	Sterimol/L: 18.1832

Surface and Volume Properties
Accessible surface: 643.955	Positive charged surface: 371.104	Negative charged surface: 261.78	Volume: 350.375
Hydrophobic surface: 543.372	Hydrophilic surface: 100.583

Pharmacophoric Properties
Hydrogen bond donors: 1	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.