MMsINC Database Search


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MMsINC code: MMs03392630

Type: Neutral
Formula: C₁₆H₁₂N₂O

SMILES:

Oc1ccc2c(cccc2)c1\C=N/c1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.9 kcal/mol

Physical Properties
Molecular Weight: 248.285 g/mol	logS: -3.56741	SlogP: 3.691	Reactive groups: 0

Topological Properties
Globularity: 0.195812	Sterimol/B1: 3.31924	Sterimol/B2: 3.93499	Sterimol/B3: 4.60919
Sterimol/B4: 4.84229	Sterimol/L: 13.089

Surface and Volume Properties
Accessible surface: 439.886	Positive charged surface: 284.531	Negative charged surface: 149.58	Volume: 242.5
Hydrophobic surface: 368.521	Hydrophilic surface: 71.365

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.