MMsINC Database Search


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

MMsINC code: MMs02714078

Type: Neutral
Formula: C₁₂H₁₂N₄

SMILES:

[nH]1c2c(nc1-c1n(ccc1)C)cc(N)cc2

InChI:

InChI=1/C12H12N4/c1-16-6-2-3-11(16)12-14-9-5-4-8(13)7-10(9)15-12/h2-7H,13H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2231 kcal/mol

Physical Properties
Molecular Weight: 212.256 g/mol	logS: -2.51715	SlogP: 2.5098	Reactive groups: 0

Topological Properties
Globularity: 0.00558768	Sterimol/B1: 2.09456	Sterimol/B2: 2.32992	Sterimol/B3: 2.48914
Sterimol/B4: 6.06435	Sterimol/L: 13.9951

Surface and Volume Properties
Accessible surface: 428.23	Positive charged surface: 273.73	Negative charged surface: 154.5	Volume: 207.875
Hydrophobic surface: 319.579	Hydrophilic surface: 108.651

Pharmacophoric Properties
Hydrogen bond donors: 3	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.