MMsINC Database Search


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MMsINC code: MMs02667398

Type: Neutral
Formula: C₁₆H₁₄N₂O

SMILES:

O(C)c1ccccc1-c1nc(N)c2c(c1)cccc2

InChI:

InChI=1/C16H14N2O/c1-19-15-9-5-4-8-13(15)14-10-11-6-2-3-7-12(11)16(17)18-14/h2-10H,1H3,(H2,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6128 kcal/mol

Physical Properties
Molecular Weight: 250.301 g/mol	logS: -4.48232	SlogP: 3.4926	Reactive groups: 0

Topological Properties
Globularity: 0.00443635	Sterimol/B1: 2.37251	Sterimol/B2: 2.3766	Sterimol/B3: 2.50638
Sterimol/B4: 7.48123	Sterimol/L: 14.052

Surface and Volume Properties
Accessible surface: 475.266	Positive charged surface: 290.621	Negative charged surface: 166.164	Volume: 247.75
Hydrophobic surface: 401.708	Hydrophilic surface: 73.558

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.