MMsINC Database Search


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

MMsINC code: MMs03943776

Type: Neutral
Formula: C₁₄H₁₂N₄

SMILES:

[nH]1cncc1C1Nc2c3c(ccc2)cccc3N1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2495 kcal/mol

Physical Properties
Molecular Weight: 236.278 g/mol	logS: -3.41029	SlogP: 3.1946	Reactive groups: 0

Topological Properties
Globularity: 0.26598	Sterimol/B1: 2.62126	Sterimol/B2: 3.69286	Sterimol/B3: 4.0022
Sterimol/B4: 7.24212	Sterimol/L: 10.712

Surface and Volume Properties
Accessible surface: 427.374	Positive charged surface: 293.068	Negative charged surface: 125.726	Volume: 225.625
Hydrophobic surface: 340.147	Hydrophilic surface: 87.227

Pharmacophoric Properties
Hydrogen bond donors: 4	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.