MMsINC Database Search


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

MMsINC code: MMs03925173

Type: Neutral
Formula: C₁₂H₁₀N₄

SMILES:

n1ccccc1\C=N\N=C/c1ncccc1

InChI:

InChI=1/C12H10N4/c1-3-7-13-11(5-1)9-15-16-10-12-6-2-4-8-14-12/h1-10H/b15-9-,16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5111 kcal/mol

Physical Properties
Molecular Weight: 210.24 g/mol	logS: -1.28246	SlogP: 1.9296	Reactive groups: 0

Topological Properties
Globularity: 1.57225e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09878	Sterimol/B3: 4.28439
Sterimol/B4: 4.53036	Sterimol/L: 13.9983

Surface and Volume Properties
Accessible surface: 430.41	Positive charged surface: 296.1	Negative charged surface: 134.31	Volume: 209.125
Hydrophobic surface: 347.214	Hydrophilic surface: 83.196

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.