MMsINC Database Search


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

MMsINC code: MMs01974160

Type: Neutral
Formula: C₁₃H₁₀N₆

SMILES:

n12c(nnc1)-c1c(n(nc1)-c1ccccc1)N=C2C

InChI:

InChI=1/C13H10N6/c1-9-16-12-11(13-17-14-8-18(9)13)7-15-19(12)10-5-3-2-4-6-10/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8219 kcal/mol

Physical Properties
Molecular Weight: 250.265 g/mol	logS: -3.69602	SlogP: 2.0424	Reactive groups: 0

Topological Properties
Globularity: 0.0286136	Sterimol/B1: 2.1072	Sterimol/B2: 2.40537	Sterimol/B3: 3.07855
Sterimol/B4: 7.70295	Sterimol/L: 13.5655

Surface and Volume Properties
Accessible surface: 453.565	Positive charged surface: 254.859	Negative charged surface: 198.706	Volume: 231
Hydrophobic surface: 378.487	Hydrophilic surface: 75.078

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.