MMsINC Database Search


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

MMsINC code: MMs03204868

Type: Neutral
Formula: C₁₀H₈N₄

SMILES:

[nH]1c2c(nc1N)c1c(nccc1)cc2

InChI:

InChI=1/C10H8N4/c11-10-13-8-4-3-7-6(9(8)14-10)2-1-5-12-7/h1-5H,(H3,11,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9894 kcal/mol

Physical Properties
Molecular Weight: 184.202 g/mol	logS: -2.71574	SlogP: 1.6933	Reactive groups: 0

Topological Properties
Globularity: 1.70752e-07	Sterimol/B1: 2.09743	Sterimol/B2: 2.09839	Sterimol/B3: 2.46422
Sterimol/B4: 6.08955	Sterimol/L: 12.2345

Surface and Volume Properties
Accessible surface: 371.389	Positive charged surface: 246.022	Negative charged surface: 119.832	Volume: 171.625
Hydrophobic surface: 217.777	Hydrophilic surface: 153.612

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.