MMsINC Database Search


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MMsINC code: MMs00123338

Type: Neutral
Formula: C₁₇H₁₃NO₂

SMILES:

O1c2c(ccc(c2)\C=N\c2ccccc2)C(=CC1=O)C

InChI:

InChI=1/C17H13NO2/c1-12-9-17(19)20-16-10-13(7-8-15(12)16)11-18-14-5-3-2-4-6-14/h2-11H,1H3/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8249 kcal/mol

Physical Properties
Molecular Weight: 263.296 g/mol	logS: -5.02614	SlogP: 3.7595	Reactive groups: 0

Topological Properties
Globularity: 0.0194084	Sterimol/B1: 2.1867	Sterimol/B2: 2.504	Sterimol/B3: 3.06661
Sterimol/B4: 6.39947	Sterimol/L: 16.4598

Surface and Volume Properties
Accessible surface: 502.362	Positive charged surface: 273.929	Negative charged surface: 228.433	Volume: 258.5
Hydrophobic surface: 420.192	Hydrophilic surface: 82.17

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.