MMsINC Database Search


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MMsINC code: MMs01977794

Type: Neutral
Formula: C₁₇H₁₂N₂O₄

SMILES:

O=C1NC(=O)c2c1c(NC(=O)c1ccc(cc1)C(=O)C)ccc2

InChI:

InChI=1/C17H12N2O4/c1-9(20)10-5-7-11(8-6-10)15(21)18-13-4-2-3-12-14(13)17(23)19-16(12)22/h2-8H,1H3,(H,18,21)(H,19,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.78 kcal/mol

Physical Properties
Molecular Weight: 308.293 g/mol	logS: -4.32298	SlogP: 2.0251	Reactive groups: 0

Topological Properties
Globularity: 0.0152843	Sterimol/B1: 2.33656	Sterimol/B2: 2.92225	Sterimol/B3: 3.46628
Sterimol/B4: 5.80423	Sterimol/L: 16.6868

Surface and Volume Properties
Accessible surface: 514.441	Positive charged surface: 270.537	Negative charged surface: 243.903	Volume: 273.75
Hydrophobic surface: 314.408	Hydrophilic surface: 200.033

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.