MMsINC Database Search


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MMsINC code: MMs02255973

Type: Neutral
Formula: C₁₅H₁₁NO₂

SMILES:

O=C1c2c(nc(cc2C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C15H11NO2/c1-8-7-9(2)16-13-12(8)14(17)10-5-3-4-6-11(10)15(13)18/h3-7H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8139 kcal/mol

Physical Properties
Molecular Weight: 237.258 g/mol	logS: -3.56709	SlogP: 2.47384	Reactive groups: 0

Topological Properties
Globularity: 0.0114063	Sterimol/B1: 1.969	Sterimol/B2: 2.50587	Sterimol/B3: 2.52344
Sterimol/B4: 7.31943	Sterimol/L: 13.2585

Surface and Volume Properties
Accessible surface: 431.64	Positive charged surface: 249.074	Negative charged surface: 182.566	Volume: 227.25
Hydrophobic surface: 351.871	Hydrophilic surface: 79.769

Pharmacophoric Properties
Hydrogen bond donors: 0	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.