MMsINC Database Search


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MMsINC code: MMs02657153

Type: Neutral
Formula: C₁₄H₁₂N₂O₄

SMILES:

O(CC(OC)=O)c1ccc(cc1C=O)-c1ncccn1

InChI:

InChI=1/C14H12N2O4/c1-19-13(18)9-20-12-4-3-10(7-11(12)8-17)14-15-5-2-6-16-14/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1567 kcal/mol

Physical Properties
Molecular Weight: 272.26 g/mol	logS: -3.43806	SlogP: 1.5079	Reactive groups: 1

Topological Properties
Globularity: 0.00552651	Sterimol/B1: 2.37489	Sterimol/B2: 2.37639	Sterimol/B3: 3.56818
Sterimol/B4: 6.20109	Sterimol/L: 17.5287

Surface and Volume Properties
Accessible surface: 512.261	Positive charged surface: 364.956	Negative charged surface: 141.609	Volume: 249.125
Hydrophobic surface: 378.732	Hydrophilic surface: 133.529

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.