MMsINC Database Search


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

MMsINC code: MMs02610733

Type: Neutral
Formula: C₂₀H₁₆N₆

SMILES:

n1c(cc(nc1-c1ncccc1)NCc1ccncc1)-c1ccncc1

InChI:

InChI=1/C20H16N6/c1-2-8-23-17(3-1)20-25-18(16-6-11-22-12-7-16)13-19(26-20)24-14-15-4-9-21-10-5-15/h1-13H,14H2,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8817 kcal/mol

Physical Properties
Molecular Weight: 340.39 g/mol	logS: -3.43858	SlogP: 3.8741	Reactive groups: 0

Topological Properties
Globularity: 0.0425224	Sterimol/B1: 2.51954	Sterimol/B2: 3.62202	Sterimol/B3: 3.62312
Sterimol/B4: 11.7937	Sterimol/L: 16.046

Surface and Volume Properties
Accessible surface: 621.106	Positive charged surface: 437.169	Negative charged surface: 178.402	Volume: 330.25
Hydrophobic surface: 516.837	Hydrophilic surface: 104.269

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.