MMsINC Database Search


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MMsINC code: MMs03692711

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

O(C)c1ccc(\N=C\2/c3c(N(C)C/2=O)cccc3)cc1

InChI:

InChI=1/C16H14N2O2/c1-18-14-6-4-3-5-13(14)15(16(18)19)17-11-7-9-12(20-2)10-8-11/h3-10H,1-2H3/b17-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.624 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -3.90374	SlogP: 2.7924	Reactive groups: 0

Topological Properties
Globularity: 0.0324707	Sterimol/B1: 2.04866	Sterimol/B2: 2.55724	Sterimol/B3: 3.43788
Sterimol/B4: 7.25344	Sterimol/L: 15.9918

Surface and Volume Properties
Accessible surface: 493.523	Positive charged surface: 339.322	Negative charged surface: 154.202	Volume: 258.5
Hydrophobic surface: 446.127	Hydrophilic surface: 47.396

Pharmacophoric Properties
Hydrogen bond donors: 0	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.