MMsINC Database Search


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MMsINC code: MMs00494421

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

O=C/1Nc2c(cccc2)\C\1=N\c1cc(ccc1C)C

InChI:

InChI=1/C16H14N2O/c1-10-7-8-11(2)14(9-10)17-15-12-5-3-4-6-13(12)18-16(15)19/h3-9H,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8985 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -4.59374	SlogP: 3.37634	Reactive groups: 0

Topological Properties
Globularity: 0.0731563	Sterimol/B1: 2.22968	Sterimol/B2: 2.52112	Sterimol/B3: 3.93757
Sterimol/B4: 7.49191	Sterimol/L: 14.2045

Surface and Volume Properties
Accessible surface: 479.867	Positive charged surface: 290.018	Negative charged surface: 189.849	Volume: 248.625
Hydrophobic surface: 412.659	Hydrophilic surface: 67.208

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

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Ions/Tautomers related molecules: no related molecules available.