MMsINC Database Search


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

MMsINC code: MMs02612882

Type: Neutral
Formula: C₂₀H₁₄N₄O

SMILES:

Oc1ccc(cc1)-c1nc(c(cn1)-c1nccnc1)-c1ccccc1

InChI:

InChI=1/C20H14N4O/c25-16-8-6-15(7-9-16)20-23-12-17(18-13-21-10-11-22-18)19(24-20)14-4-2-1-3-5-14/h1-13,25H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.584 kcal/mol

Physical Properties
Molecular Weight: 326.359 g/mol	logS: -4.88553	SlogP: 3.9732	Reactive groups: 0

Topological Properties
Globularity: 0.0331597	Sterimol/B1: 2.52831	Sterimol/B2: 2.81921	Sterimol/B3: 3.51148
Sterimol/B4: 8.05152	Sterimol/L: 16.4751

Surface and Volume Properties
Accessible surface: 561.31	Positive charged surface: 364.181	Negative charged surface: 186.739	Volume: 311.375
Hydrophobic surface: 457.898	Hydrophilic surface: 103.412

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.