MMsINC Database Search


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

MMsINC code: MMs03453242

Type: Ionized
Formula: C₁₆H₁₂N₇-

SMILES:

n1nn[n-]c1/C(=C\Nc1ccc(Nc2ccccc2)cc1)/C#N

InChI:

InChI=1/C16H12N7/c17-10-12(16-20-22-23-21-16)11-18-13-6-8-15(9-7-13)19-14-4-2-1-3-5-14/h1-9,11,18-19H/q-1/b12-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.31 kcal/mol

Physical Properties
Molecular Weight: 302.321 g/mol	logS: -3.03588	SlogP: 2.54898	Reactive groups: 0

Topological Properties
Globularity: 0.0166086	Sterimol/B1: 2.66868	Sterimol/B2: 2.962	Sterimol/B3: 4.33153
Sterimol/B4: 5.51122	Sterimol/L: 18.2637

Surface and Volume Properties
Accessible surface: 557.283	Positive charged surface: 241.045	Negative charged surface: 316.238	Volume: 286.875
Hydrophobic surface: 347.465	Hydrophilic surface: 209.818

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 4	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:

Parent related molecule:

MMs03453241
PUBCHEM-ZINC05939104