MMsINC Database Search


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MMsINC code: MMs00386679

Type: Neutral
Formula: C₁₆H₁₂N₂O₅

SMILES:

o1c(ccc1\C=C(/C#N)\C(OCC)=O)-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H12N2O5/c1-2-22-16(19)12(10-17)9-14-7-8-15(23-14)11-3-5-13(6-4-11)18(20)21/h3-9H,2H2,1H3/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3616 kcal/mol

Physical Properties
Molecular Weight: 312.281 g/mol	logS: -5.92358	SlogP: 3.32488	Reactive groups: 0

Topological Properties
Globularity: 0.077516	Sterimol/B1: 2.09272	Sterimol/B2: 2.3583	Sterimol/B3: 5.05496
Sterimol/B4: 8.61709	Sterimol/L: 16.3503

Surface and Volume Properties
Accessible surface: 535.352	Positive charged surface: 248.934	Negative charged surface: 286.417	Volume: 279
Hydrophobic surface: 321.455	Hydrophilic surface: 213.897

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.