MMsINC Database Search


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

MMsINC code: MMs03231220

Type: Neutral
Formula: C₁₅H₁₃N₃

SMILES:

n1nn(c2c1cccc2)\C=C(/C)\c1ccccc1

InChI:

InChI=1/C15H13N3/c1-12(13-7-3-2-4-8-13)11-18-15-10-6-5-9-14(15)16-17-18/h2-11H,1H3/b12-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.773 kcal/mol

Physical Properties
Molecular Weight: 235.29 g/mol	logS: -3.10809	SlogP: 3.4493	Reactive groups: 0

Topological Properties
Globularity: 0.074513	Sterimol/B1: 2.26883	Sterimol/B2: 3.22867	Sterimol/B3: 3.59826
Sterimol/B4: 7.38218	Sterimol/L: 12.858

Surface and Volume Properties
Accessible surface: 459.917	Positive charged surface: 249.18	Negative charged surface: 210.737	Volume: 235.375
Hydrophobic surface: 426.99	Hydrophilic surface: 32.927

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.