MMsINC Database Search


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MMsINC code: MMs02360800

Type: Neutral
Formula: C₁₅H₁₁NO₂

SMILES:

Oc1ccccc1\C=C\1/c2c(NC/1=O)cccc2

InChI:

InChI=1/C15H11NO2/c17-14-8-4-1-5-10(14)9-12-11-6-2-3-7-13(11)16-15(12)18/h1-9,17H,(H,16,18)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2199 kcal/mol

Physical Properties
Molecular Weight: 237.258 g/mol	logS: -3.63073	SlogP: 2.8849	Reactive groups: 0

Topological Properties
Globularity: 0.101128	Sterimol/B1: 2.12579	Sterimol/B2: 3.3378	Sterimol/B3: 4.64073
Sterimol/B4: 6.58728	Sterimol/L: 12.1204

Surface and Volume Properties
Accessible surface: 433.28	Positive charged surface: 247.625	Negative charged surface: 185.654	Volume: 225.5
Hydrophobic surface: 309.019	Hydrophilic surface: 124.261

Pharmacophoric Properties
Hydrogen bond donors: 2	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.