MMsINC Database Search


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

MMsINC code: MMs02800869

Type: Neutral
Formula: C₁₃H₆N₆

SMILES:

n1c(-c2ncccc2)c(C#N)c(C#N)c(C#N)c1N

InChI:

InChI=1/C13H6N6/c14-5-8-9(6-15)12(11-3-1-2-4-18-11)19-13(17)10(8)7-16/h1-4H,(H2,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6453 kcal/mol

Physical Properties
Molecular Weight: 246.233 g/mol	logS: -2.31751	SlogP: 1.34085	Reactive groups: 0

Topological Properties
Globularity: 0.0120119	Sterimol/B1: 2.11288	Sterimol/B2: 2.89248	Sterimol/B3: 3.28802
Sterimol/B4: 6.61934	Sterimol/L: 14.0337

Surface and Volume Properties
Accessible surface: 448.723	Positive charged surface: 242.887	Negative charged surface: 205.837	Volume: 224.375
Hydrophobic surface: 173.148	Hydrophilic surface: 275.575

Pharmacophoric Properties
Hydrogen bond donors: 1	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.