MMsINC Database Search


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

MMsINC code: MMs02815285

Type: Neutral
Formula: C₁₉H₁₆N₄

SMILES:

n1c2c(n(CCc3ncccc3)c1-c1ccncc1)cccc2

InChI:

InChI=1/C19H16N4/c1-2-7-18-17(6-1)22-19(15-8-12-20-13-9-15)23(18)14-10-16-5-3-4-11-21-16/h1-9,11-13H,10,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2299 kcal/mol

Physical Properties
Molecular Weight: 300.365 g/mol	logS: -3.85026	SlogP: 4.00237	Reactive groups: 0

Topological Properties
Globularity: 0.0351663	Sterimol/B1: 2.85166	Sterimol/B2: 2.86945	Sterimol/B3: 3.14329
Sterimol/B4: 9.84566	Sterimol/L: 14.5663

Surface and Volume Properties
Accessible surface: 533.848	Positive charged surface: 355.75	Negative charged surface: 178.098	Volume: 297.875
Hydrophobic surface: 496.176	Hydrophilic surface: 37.672

Pharmacophoric Properties
Hydrogen bond donors: 0	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.