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MMsINC code: MMs00828136

Type: Neutral
Formula: C₁₆H₁₂N₂O₂

SMILES:

O=C1c2c(cccc2)C(=O)C1\C=N\Cc1ccncc1

InChI:

InChI=1/C16H12N2O2/c19-15-12-3-1-2-4-13(12)16(20)14(15)10-18-9-11-5-7-17-8-6-11/h1-8,10,14H,9H2/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5372 kcal/mol

Physical Properties
Molecular Weight: 264.284 g/mol	logS: -2.5371	SlogP: 2.6142	Reactive groups: 0

Topological Properties
Globularity: 0.0471183	Sterimol/B1: 2.98619	Sterimol/B2: 3.17164	Sterimol/B3: 3.34052
Sterimol/B4: 5.91719	Sterimol/L: 15.7673

Surface and Volume Properties
Accessible surface: 503.704	Positive charged surface: 311.005	Negative charged surface: 192.7	Volume: 252.25
Hydrophobic surface: 383.817	Hydrophilic surface: 119.887

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

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Ions/Tautomers related molecules

MMs00828137
CHEMBRIDGE-ZINC05022791