MMsINC Database Search


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

MMsINC code: MMs02410357

Type: Neutral
Formula: C₁₄H₁₆N₄

SMILES:

N\1C=CC=C/C/1=N\N=C/c1ccc(N(C)C)cc1

InChI:

InChI=1/C14H16N4/c1-18(2)13-8-6-12(7-9-13)11-16-17-14-5-3-4-10-15-14/h3-11H,1-2H3,(H,15,17)/b16-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.141 kcal/mol

Physical Properties
Molecular Weight: 240.31 g/mol	logS: -2.71966	SlogP: 2.1581	Reactive groups: 0

Topological Properties
Globularity: 0.00741308	Sterimol/B1: 2.23803	Sterimol/B2: 2.27208	Sterimol/B3: 2.48047
Sterimol/B4: 7.21786	Sterimol/L: 15.5283

Surface and Volume Properties
Accessible surface: 483.097	Positive charged surface: 342.194	Negative charged surface: 140.903	Volume: 248.625
Hydrophobic surface: 418.368	Hydrophilic surface: 64.729

Pharmacophoric Properties
Hydrogen bond donors: 1	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.