MMsINC Database Search


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

MMsINC code: MMs03701651

Type: Neutral
Formula: C₁₈H₁₄N₄O

SMILES:

O(C)c1ccc(cc1)-c1cc(nc(N)c1C#N)-c1ncccc1

InChI:

InChI=1/C18H14N4O/c1-23-13-7-5-12(6-8-13)14-10-17(16-4-2-3-9-21-16)22-18(20)15(14)11-19/h2-10H,1H3,(H2,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2846 kcal/mol

Physical Properties
Molecular Weight: 302.337 g/mol	logS: -4.09241	SlogP: 3.27308	Reactive groups: 0

Topological Properties
Globularity: 0.0307252	Sterimol/B1: 2.51221	Sterimol/B2: 3.86917	Sterimol/B3: 4.11103
Sterimol/B4: 6.88105	Sterimol/L: 17.0049

Surface and Volume Properties
Accessible surface: 548.713	Positive charged surface: 357.595	Negative charged surface: 186.999	Volume: 293.25
Hydrophobic surface: 390.656	Hydrophilic surface: 158.057

Pharmacophoric Properties
Hydrogen bond donors: 1	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.