MMsINC Database Search


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MMsINC code: MMs02691493

Type: Neutral
Formula: C₁₆H₁₂N₂O

SMILES:

Oc1ccccc1\C=N\c1c2c(nccc2)ccc1

InChI:

InChI=1/C16H12N2O/c19-16-9-2-1-5-12(16)11-18-15-8-3-7-14-13(15)6-4-10-17-14/h1-11,19H/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0322 kcal/mol

Physical Properties
Molecular Weight: 248.285 g/mol	logS: -3.53621	SlogP: 3.691	Reactive groups: 0

Topological Properties
Globularity: 0.0520838	Sterimol/B1: 2.21472	Sterimol/B2: 4.25062	Sterimol/B3: 4.4689
Sterimol/B4: 5.43499	Sterimol/L: 14.4286

Surface and Volume Properties
Accessible surface: 473.705	Positive charged surface: 292.982	Negative charged surface: 175.73	Volume: 246.5
Hydrophobic surface: 408.496	Hydrophilic surface: 65.209

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.