MMsINC Database Search


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MMsINC code: MMs02217255

Type: Neutral
Formula: C₁₅H₁₀N₂O₃

SMILES:

Oc1ccccc1\C=C(\C#N)/c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H10N2O3/c16-10-13(9-12-3-1-2-4-15(12)18)11-5-7-14(8-6-11)17(19)20/h1-9,18H/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6348 kcal/mol

Physical Properties
Molecular Weight: 266.256 g/mol	logS: -4.4474	SlogP: 3.36458	Reactive groups: 0

Topological Properties
Globularity: 0.202164	Sterimol/B1: 2.097	Sterimol/B2: 3.12237	Sterimol/B3: 5.04175
Sterimol/B4: 8.50766	Sterimol/L: 12.2366

Surface and Volume Properties
Accessible surface: 465.917	Positive charged surface: 214.856	Negative charged surface: 251.061	Volume: 244.75
Hydrophobic surface: 266.35	Hydrophilic surface: 199.567

Pharmacophoric Properties
Hydrogen bond donors: 1	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.