MMsINC Database Search


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

MMsINC code: MMs02374323

Type: Neutral
Formula: C₁₆H₈N₆

SMILES:

n1c(c(nc(C#N)c1C#N)-c1ncccc1)-c1ncccc1

InChI:

InChI=1/C16H8N6/c17-9-13-14(10-18)22-16(12-6-2-4-8-20-12)15(21-13)11-5-1-3-7-19-11/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.213 kcal/mol

Physical Properties
Molecular Weight: 284.282 g/mol	logS: -2.08798	SlogP: 2.34397	Reactive groups: 0

Topological Properties
Globularity: 0.0794478	Sterimol/B1: 2.17279	Sterimol/B2: 2.42586	Sterimol/B3: 4.38545
Sterimol/B4: 8.95108	Sterimol/L: 12.9481

Surface and Volume Properties
Accessible surface: 499.241	Positive charged surface: 282.65	Negative charged surface: 216.591	Volume: 263.5
Hydrophobic surface: 291.908	Hydrophilic surface: 207.333

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.