MMsINC Database Search


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

MMsINC code: MMs00543100

Type: Neutral
Formula: C₁₄H₁₂N₄

SMILES:

n1n(ccc1)\C(=C\n1nccc1)\c1ccccc1

InChI:

InChI=1/C14H12N4/c1-2-6-13(7-3-1)14(18-11-5-9-16-18)12-17-10-4-8-15-17/h1-12H/b14-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8899 kcal/mol

Physical Properties
Molecular Weight: 236.278 g/mol	logS: -1.94534	SlogP: 2.40079	Reactive groups: 0

Topological Properties
Globularity: 0.125023	Sterimol/B1: 3.35284	Sterimol/B2: 3.85451	Sterimol/B3: 4.48026
Sterimol/B4: 5.62459	Sterimol/L: 13.4007

Surface and Volume Properties
Accessible surface: 463.59	Positive charged surface: 286.706	Negative charged surface: 176.885	Volume: 238.5
Hydrophobic surface: 420.187	Hydrophilic surface: 43.403

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.