MMsINC Database Search


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

MMsINC code: MMs02818386

Type: Neutral
Formula: C₁₀H₈N₆

SMILES:

n1c(N)c2nc3c(nc2nc1N)cccc3

InChI:

InChI=1/C10H8N6/c11-8-7-9(16-10(12)15-8)14-6-4-2-1-3-5(6)13-7/h1-4H,(H4,11,12,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.994 kcal/mol

Physical Properties
Molecular Weight: 212.216 g/mol	logS: -2.99424	SlogP: 0.7374	Reactive groups: 0

Topological Properties
Globularity: 8.03651e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09908	Sterimol/B3: 4.03156
Sterimol/B4: 4.67404	Sterimol/L: 12.7688

Surface and Volume Properties
Accessible surface: 393.292	Positive charged surface: 253.744	Negative charged surface: 139.549	Volume: 188.625
Hydrophobic surface: 160.956	Hydrophilic surface: 232.336

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.