MMsINC Database Search


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MMsINC code: MMs00081374

Type: Neutral
Formula: C₁₆H₁₄N₂O₂

SMILES:

o1c2c(nc1-c1cc(NC(=O)CC)ccc1)cccc2

InChI:

InChI=1/C16H14N2O2/c1-2-15(19)17-12-7-5-6-11(10-12)16-18-13-8-3-4-9-14(13)20-16/h3-10H,2H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1057 kcal/mol

Physical Properties
Molecular Weight: 266.3 g/mol	logS: -5.11177	SlogP: 3.8433	Reactive groups: 0

Topological Properties
Globularity: 0.0137308	Sterimol/B1: 2.05525	Sterimol/B2: 2.56354	Sterimol/B3: 3.21139
Sterimol/B4: 8.73966	Sterimol/L: 15.4019

Surface and Volume Properties
Accessible surface: 520.821	Positive charged surface: 318.049	Negative charged surface: 202.772	Volume: 259.625
Hydrophobic surface: 416.061	Hydrophilic surface: 104.76

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.