MMsINC Database Search


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

MMsINC code: MMs01236048

Type: Neutral
Formula: C₂₂H₁₇N₅

SMILES:

n1nc(-n2nnc3c2cccc3)c2c(cccc2)c1-c1cc(C)c(cc1)C

InChI:

InChI=1/C22H17N5/c1-14-11-12-16(13-15(14)2)21-17-7-3-4-8-18(17)22(25-24-21)27-20-10-6-5-9-19(20)23-26-27/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.884 kcal/mol

Physical Properties
Molecular Weight: 351.413 g/mol	logS: -7.14137	SlogP: 4.64754	Reactive groups: 0

Topological Properties
Globularity: 0.0290382	Sterimol/B1: 2.90114	Sterimol/B2: 3.32214	Sterimol/B3: 4.54591
Sterimol/B4: 6.54887	Sterimol/L: 17.5567

Surface and Volume Properties
Accessible surface: 601.672	Positive charged surface: 294.933	Negative charged surface: 293.644	Volume: 339.375
Hydrophobic surface: 512.496	Hydrophilic surface: 89.176

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.