MMsINC Database Search


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MMsINC code: MMs00084775

Type: Neutral
Formula: C₁₄H₁₂N₂O₃

SMILES:

Oc1c(cccc1O)\C=N\NC(=O)c1ccccc1

InChI:

InChI=1/C14H12N2O3/c17-12-8-4-7-11(13(12)18)9-15-16-14(19)10-5-2-1-3-6-10/h1-9,17-18H,(H,16,19)/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6687 kcal/mol

Physical Properties
Molecular Weight: 256.261 g/mol	logS: -2.81425	SlogP: 1.8617	Reactive groups: 0

Topological Properties
Globularity: 0.00279494	Sterimol/B1: 2.10443	Sterimol/B2: 2.23993	Sterimol/B3: 3.87222
Sterimol/B4: 4.38176	Sterimol/L: 16.5271

Surface and Volume Properties
Accessible surface: 489.69	Positive charged surface: 283.201	Negative charged surface: 206.489	Volume: 239.125
Hydrophobic surface: 339.963	Hydrophilic surface: 149.727

Pharmacophoric Properties
Hydrogen bond donors: 3	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.