MMsINC Database Search


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

MMsINC code: MMs02315553

Type: Neutral
Formula: C₁₉H₁₆N₆

SMILES:

n1c(nc2nc(N)c(nc2c1N)-c1ccccc1C)-c1ccccc1

InChI:

InChI=1/C19H16N6/c1-11-7-5-6-10-13(11)14-16(20)24-19-15(22-14)17(21)23-18(25-19)12-8-3-2-4-9-12/h2-10H,1H3,(H4,20,21,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.476 kcal/mol

Physical Properties
Molecular Weight: 328.379 g/mol	logS: -6.44304	SlogP: 3.22662	Reactive groups: 0

Topological Properties
Globularity: 0.031195	Sterimol/B1: 2.26624	Sterimol/B2: 3.11157	Sterimol/B3: 4.47783
Sterimol/B4: 6.68481	Sterimol/L: 18.3217

Surface and Volume Properties
Accessible surface: 574.381	Positive charged surface: 342.579	Negative charged surface: 223.75	Volume: 311.375
Hydrophobic surface: 392.263	Hydrophilic surface: 182.118

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.