MMsINC Database Search


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MMsINC code: MMs00493184

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

O(C)c1ccc(\N=C/2\c3cc(ccc3NC\2=O)C)cc1

InChI:

InChI=1/C16H14N2O2/c1-10-3-8-14-13(9-10)15(16(19)18-14)17-11-4-6-12(20-2)7-5-11/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)=92.2003 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -4.48365	SlogP: 3.07652	Reactive groups: 0

Topological Properties
Globularity: 0.0837644	Sterimol/B1: 2.28469	Sterimol/B2: 3.09777	Sterimol/B3: 4.07736
Sterimol/B4: 8.65905	Sterimol/L: 13.7659

Surface and Volume Properties
Accessible surface: 484.714	Positive charged surface: 310.791	Negative charged surface: 173.923	Volume: 256.75
Hydrophobic surface: 372.178	Hydrophilic surface: 112.536

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.