MMsINC Database Search


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

MMsINC code: MMs03451848

Type: Neutral
Formula: C₂₁H₁₆N₄

SMILES:

n1c(cc2c(cccc2)c1\N=C(\N)/c1ccccc1)-c1ncccc1

InChI:

InChI=1/C21H16N4/c22-20(15-8-2-1-3-9-15)25-21-17-11-5-4-10-16(17)14-19(24-21)18-12-6-7-13-23-18/h1-14H,(H2,22,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3559 kcal/mol

Physical Properties
Molecular Weight: 324.387 g/mol	logS: -5.59247	SlogP: 4.3338	Reactive groups: 0

Topological Properties
Globularity: 0.0695127	Sterimol/B1: 3.56081	Sterimol/B2: 4.03202	Sterimol/B3: 4.38638
Sterimol/B4: 8.74225	Sterimol/L: 16.4106

Surface and Volume Properties
Accessible surface: 588.278	Positive charged surface: 340.062	Negative charged surface: 241.002	Volume: 321.875
Hydrophobic surface: 516.68	Hydrophilic surface: 71.598

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.