MMsINC Database Search


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MMsINC code: MMs03239122

Type: Neutral
Formula: C₁₅H₁₂N₂O₄

SMILES:

Oc1c2c(C(=O)c3c(C2=O)c(N)ccc3O)c(NC)cc1

InChI:

InChI=1/C15H12N2O4/c1-17-7-3-5-9(19)13-11(7)15(21)12-8(18)4-2-6(16)10(12)14(13)20/h2-5,17-19H,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.26 kcal/mol

Physical Properties
Molecular Weight: 284.271 g/mol	logS: -2.67844	SlogP: 1.4971	Reactive groups: 0

Topological Properties
Globularity: 0.014082	Sterimol/B1: 2.36982	Sterimol/B2: 2.37976	Sterimol/B3: 3.56611
Sterimol/B4: 7.01699	Sterimol/L: 13.0082

Surface and Volume Properties
Accessible surface: 458.293	Positive charged surface: 323.368	Negative charged surface: 134.925	Volume: 244.375
Hydrophobic surface: 268.395	Hydrophilic surface: 189.898

Pharmacophoric Properties
Hydrogen bond donors: 4	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.