MMsINC Database Search


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

MMsINC code: MMs01249010

Type: Neutral
Formula: C₂₀H₁₂N₄O

SMILES:

O(c1ccc(cc1)C#N)c1nc(nc2c1cccc2)-c1ccncc1

InChI:

InChI=1/C20H12N4O/c21-13-14-5-7-16(8-6-14)25-20-17-3-1-2-4-18(17)23-19(24-20)15-9-11-22-12-10-15/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6663 kcal/mol

Physical Properties
Molecular Weight: 324.343 g/mol	logS: -6.00684	SlogP: 4.35578	Reactive groups: 0

Topological Properties
Globularity: 0.0613043	Sterimol/B1: 2.47341	Sterimol/B2: 3.55916	Sterimol/B3: 3.58991
Sterimol/B4: 10.014	Sterimol/L: 16.072

Surface and Volume Properties
Accessible surface: 569.964	Positive charged surface: 327.748	Negative charged surface: 231.145	Volume: 307
Hydrophobic surface: 448.264	Hydrophilic surface: 121.7

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.