MMsINC Database Search


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MMsINC code: MMs00177615

Type: Neutral
Formula: C₁₄H₁₄N₂O₃

SMILES:

O(CC(=O)Nc1ncccc1)c1ccccc1OC

InChI:

InChI=1/C14H14N2O3/c1-18-11-6-2-3-7-12(11)19-10-14(17)16-13-8-4-5-9-15-13/h2-9H,10H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7449 kcal/mol

Physical Properties
Molecular Weight: 258.277 g/mol	logS: -2.53519	SlogP: 2.1077	Reactive groups: 0

Topological Properties
Globularity: 0.00583284	Sterimol/B1: 2.39399	Sterimol/B2: 2.4349	Sterimol/B3: 2.52638
Sterimol/B4: 7.47271	Sterimol/L: 15.9296

Surface and Volume Properties
Accessible surface: 512.436	Positive charged surface: 351.99	Negative charged surface: 160.446	Volume: 249.375
Hydrophobic surface: 432.103	Hydrophilic surface: 80.333

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.