MMsINC Database Search


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

MMsINC code: MMs03587409

Type: Neutral
Formula: C₁₁H₈N₄O₂

SMILES:

O(\N=C(\C#N)/c1[nH]c2c(n1)cccc2)C(=O)C

InChI:

InChI=1/C11H8N4O2/c1-7(16)17-15-10(6-12)11-13-8-4-2-3-5-9(8)14-11/h2-5H,1H3,(H,13,14)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9609 kcal/mol

Physical Properties
Molecular Weight: 228.211 g/mol	logS: -2.84937	SlogP: 1.35368	Reactive groups: 0

Topological Properties
Globularity: 0.00691625	Sterimol/B1: 2.09843	Sterimol/B2: 2.27933	Sterimol/B3: 2.51206
Sterimol/B4: 8.38249	Sterimol/L: 13.141

Surface and Volume Properties
Accessible surface: 442.529	Positive charged surface: 228.173	Negative charged surface: 214.355	Volume: 205.25
Hydrophobic surface: 266.523	Hydrophilic surface: 176.006

Pharmacophoric Properties
Hydrogen bond donors: 2	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.