MMsINC Database Search


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MMsINC code: MMs01743327

Type: Neutral
Formula: C₁₆H₁₂N₂O₄

SMILES:

o1c(ccc1\C=C(/C(=O)N)\C#N)-c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C16H12N2O4/c1-21-16(20)11-4-2-10(3-5-11)14-7-6-13(22-14)8-12(9-17)15(18)19/h2-8H,1H3,(H2,18,19)/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9368 kcal/mol

Physical Properties
Molecular Weight: 296.282 g/mol	logS: -5.05826	SlogP: 2.12548	Reactive groups: 1

Topological Properties
Globularity: 0.0194264	Sterimol/B1: 2.75164	Sterimol/B2: 2.93392	Sterimol/B3: 4.02698
Sterimol/B4: 5.3523	Sterimol/L: 18.1238

Surface and Volume Properties
Accessible surface: 538.928	Positive charged surface: 325.214	Negative charged surface: 213.715	Volume: 272.625
Hydrophobic surface: 341.366	Hydrophilic surface: 197.562

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.