MMsINC Database Search


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

MMsINC code: MMs03107820

Type: Neutral
Formula: C₂₀H₁₆N₄

SMILES:

n1c(nc2c(cccc2)c1Nc1ccncc1)-c1ccccc1C

InChI:

InChI=1/C20H16N4/c1-14-6-2-3-7-16(14)19-23-18-9-5-4-8-17(18)20(24-19)22-15-10-12-21-13-11-15/h2-13H,1H3,(H,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0395 kcal/mol

Physical Properties
Molecular Weight: 312.376 g/mol	logS: -5.96744	SlogP: 4.74382	Reactive groups: 0

Topological Properties
Globularity: 0.0999498	Sterimol/B1: 2.38677	Sterimol/B2: 4.75439	Sterimol/B3: 5.21161
Sterimol/B4: 8.27599	Sterimol/L: 12.8015

Surface and Volume Properties
Accessible surface: 544.088	Positive charged surface: 331.614	Negative charged surface: 203.607	Volume: 307.625
Hydrophobic surface: 493.011	Hydrophilic surface: 51.077

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.