MMsINC Database Search


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

MMsINC code: MMs00049348

Type: Neutral
Formula: C₁₂H₉N₃

SMILES:

[nH]1ncc(c1)-c1nc2c(cc1)cccc2

InChI:

InChI=1/C12H9N3/c1-2-4-11-9(3-1)5-6-12(15-11)10-7-13-14-8-10/h1-8H,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0353 kcal/mol

Physical Properties
Molecular Weight: 195.225 g/mol	logS: -2.80464	SlogP: 2.6249	Reactive groups: 0

Topological Properties
Globularity: 6.56674e-07	Sterimol/B1: 2.09844	Sterimol/B2: 2.1014	Sterimol/B3: 4.02112
Sterimol/B4: 4.47246	Sterimol/L: 13.0358

Surface and Volume Properties
Accessible surface: 397.639	Positive charged surface: 220.815	Negative charged surface: 171.288	Volume: 191.375
Hydrophobic surface: 289.375	Hydrophilic surface: 108.264

Pharmacophoric Properties
Hydrogen bond donors: 2	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.