MMsINC Database Search


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

MMsINC code: MMs02584442

Type: Neutral
Formula: C₂₁H₁₆N₄

SMILES:

n1cnc2c(cccc2)c1NN=C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H16N4/c1-3-9-16(10-4-1)20(17-11-5-2-6-12-17)24-25-21-18-13-7-8-14-19(18)22-15-23-21/h1-15H,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.239 kcal/mol

Physical Properties
Molecular Weight: 324.387 g/mol	logS: -6.13441	SlogP: 4.4943	Reactive groups: 0

Topological Properties
Globularity: 0.0235715	Sterimol/B1: 2.55988	Sterimol/B2: 2.86809	Sterimol/B3: 2.94711
Sterimol/B4: 9.79369	Sterimol/L: 16.1272

Surface and Volume Properties
Accessible surface: 575.59	Positive charged surface: 328.296	Negative charged surface: 242.168	Volume: 322.25
Hydrophobic surface: 488.315	Hydrophilic surface: 87.275

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.