MMsINC Database Search


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

MMsINC code: MMs00059514

Type: Neutral
Formula: C₁₃H₁₁N₃

SMILES:

n1c(N)c(C#N)c(cc1C)-c1ccccc1

InChI:

InChI=1/C13H11N3/c1-9-7-11(10-5-3-2-4-6-10)12(8-14)13(15)16-9/h2-7H,1H3,(H2,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1983 kcal/mol

Physical Properties
Molecular Weight: 209.252 g/mol	logS: -3.24958	SlogP: 2.5109	Reactive groups: 0

Topological Properties
Globularity: 0.0669638	Sterimol/B1: 2.21021	Sterimol/B2: 2.55375	Sterimol/B3: 3.2371
Sterimol/B4: 7.47132	Sterimol/L: 12.2875

Surface and Volume Properties
Accessible surface: 426.983	Positive charged surface: 249.673	Negative charged surface: 172.749	Volume: 212.75
Hydrophobic surface: 290.26	Hydrophilic surface: 136.723

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00059515
ASINEX-ZINC00028063