MMsINC Database Search


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

MMsINC code: MMs02291089

Type: Neutral
Formula: C₁₈H₁₂N₂O

SMILES:

O=C1NC(=Nc2c1cccc2)c1cc2c(cc1)cccc2

InChI:

InChI=1/C18H12N2O/c21-18-15-7-3-4-8-16(15)19-17(20-18)14-10-9-12-5-1-2-6-13(12)11-14/h1-11H,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7976 kcal/mol

Physical Properties
Molecular Weight: 272.307 g/mol	logS: -5.83723	SlogP: 3.6615	Reactive groups: 0

Topological Properties
Globularity: 1.14454e-07	Sterimol/B1: 2.09716	Sterimol/B2: 2.09912	Sterimol/B3: 3.71997
Sterimol/B4: 5.25301	Sterimol/L: 16.2143

Surface and Volume Properties
Accessible surface: 495.239	Positive charged surface: 249.239	Negative charged surface: 234.929	Volume: 261.5
Hydrophobic surface: 423.574	Hydrophilic surface: 71.665

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.