MMsINC Database Search


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MMsINC code: MMs00532130

Type: Neutral
Formula: C₁₇H₁₃NO₂

SMILES:

O=C1c2c(N(C\C=C\c3ccccc3)C1=O)cccc2

InChI:

InChI=1/C17H13NO2/c19-16-14-10-4-5-11-15(14)18(17(16)20)12-6-9-13-7-2-1-3-8-13/h1-11H,12H2/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6211 kcal/mol

Physical Properties
Molecular Weight: 263.296 g/mol	logS: -4.20845	SlogP: 2.9293	Reactive groups: 0

Topological Properties
Globularity: 0.0887214	Sterimol/B1: 3.10745	Sterimol/B2: 3.35166	Sterimol/B3: 4.50558
Sterimol/B4: 5.99714	Sterimol/L: 14.8949

Surface and Volume Properties
Accessible surface: 502.914	Positive charged surface: 258.128	Negative charged surface: 244.786	Volume: 259.375
Hydrophobic surface: 394.279	Hydrophilic surface: 108.635

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.