MMsINC Database Search


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

MMsINC code: MMs01183112

Type: Neutral
Formula: C₂₁H₁₉N₅O₂

SMILES:

o1cnc(C(=O)N(Cc2cccnc2)Cc2nccn2C)c1-c1ccccc1

InChI:

InChI=1/C21H19N5O2/c1-25-11-10-23-18(25)14-26(13-16-6-5-9-22-12-16)21(27)19-20(28-15-24-19)17-7-3-2-4-8-17/h2-12,15H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.796 kcal/mol

Physical Properties
Molecular Weight: 373.416 g/mol	logS: -3.39536	SlogP: 4.2047	Reactive groups: 0

Topological Properties
Globularity: 0.083793	Sterimol/B1: 3.08017	Sterimol/B2: 4.28449	Sterimol/B3: 4.31701
Sterimol/B4: 6.9817	Sterimol/L: 14.6165

Surface and Volume Properties
Accessible surface: 558.028	Positive charged surface: 392.69	Negative charged surface: 165.338	Volume: 352
Hydrophobic surface: 435.918	Hydrophilic surface: 122.11

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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.