MMsINC Database Search


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

MMsINC code: MMs01231933

Type: Neutral
Formula: C₁₄H₁₂N₄

SMILES:

[nH]1nc(nc1-c1ncccc1)-c1ccc(cc1)C

InChI:

InChI=1/C14H12N4/c1-10-5-7-11(8-6-10)13-16-14(18-17-13)12-4-2-3-9-15-12/h2-9H,1H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1109 kcal/mol

Physical Properties
Molecular Weight: 236.278 g/mol	logS: -4.53928	SlogP: 2.84212	Reactive groups: 0

Topological Properties
Globularity: 0.00310993	Sterimol/B1: 2.10286	Sterimol/B2: 2.51221	Sterimol/B3: 3.45353
Sterimol/B4: 4.89348	Sterimol/L: 16.197

Surface and Volume Properties
Accessible surface: 478.231	Positive charged surface: 291.116	Negative charged surface: 187.115	Volume: 235.25
Hydrophobic surface: 393.792	Hydrophilic surface: 84.439

Pharmacophoric Properties
Hydrogen bond donors: 2	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.