MMsINC Database Search


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MMsINC code: MMs01319882

Type: Neutral
Formula: C₁₆H₁₂N₂O₄

SMILES:

Oc1ccccc1C(OCC(=O)Nc1ccccc1C#N)=O

InChI:

InChI=1/C16H12N2O4/c17-9-11-5-1-3-7-13(11)18-15(20)10-22-16(21)12-6-2-4-8-14(12)19/h1-8,19H,10H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9549 kcal/mol

Physical Properties
Molecular Weight: 296.282 g/mol	logS: -3.75202	SlogP: 2.05938	Reactive groups: 0

Topological Properties
Globularity: 0.0127822	Sterimol/B1: 2.52928	Sterimol/B2: 3.05881	Sterimol/B3: 3.09617
Sterimol/B4: 6.52237	Sterimol/L: 16.88

Surface and Volume Properties
Accessible surface: 543.371	Positive charged surface: 300.238	Negative charged surface: 243.133	Volume: 270.5
Hydrophobic surface: 358.324	Hydrophilic surface: 185.047

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.