MMsINC Database Search


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MMsINC code: MMs00593373

Type: Neutral
Formula: C₁₆H₁₂N₂O₄

SMILES:

Oc1ccccc1NC(=O)CN1C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C16H12N2O4/c19-13-8-4-3-7-12(13)17-14(20)9-18-15(21)10-5-1-2-6-11(10)16(18)22/h1-8,19H,9H2,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9096 kcal/mol

Physical Properties
Molecular Weight: 296.282 g/mol	logS: -3.56921	SlogP: 1.6269	Reactive groups: 0

Topological Properties
Globularity: 0.0787973	Sterimol/B1: 2.82765	Sterimol/B2: 4.15267	Sterimol/B3: 4.53547
Sterimol/B4: 5.42035	Sterimol/L: 15.8016

Surface and Volume Properties
Accessible surface: 523.671	Positive charged surface: 290.651	Negative charged surface: 233.02	Volume: 265.5
Hydrophobic surface: 360.536	Hydrophilic surface: 163.135

Pharmacophoric Properties
Hydrogen bond donors: 2	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.