MMsINC Database Search


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

MMsINC code: MMs01072154

Type: Neutral
Formula: C₁₈H₁₄N₂O

SMILES:

O=C(Nc1ncccc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C18H14N2O/c21-18(20-17-8-4-5-13-19-17)16-11-9-15(10-12-16)14-6-2-1-3-7-14/h1-13H,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7355 kcal/mol

Physical Properties
Molecular Weight: 274.323 g/mol	logS: -4.83437	SlogP: 4.0009	Reactive groups: 0

Topological Properties
Globularity: 0.000305395	Sterimol/B1: 2.13816	Sterimol/B2: 2.23512	Sterimol/B3: 3.58334
Sterimol/B4: 4.47022	Sterimol/L: 18.4255

Surface and Volume Properties
Accessible surface: 522.183	Positive charged surface: 276.41	Negative charged surface: 234.702	Volume: 273.25
Hydrophobic surface: 469.688	Hydrophilic surface: 52.495

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.