MMsINC Database Search


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MMsINC code: MMs03224545

Type: Neutral
Formula: C₁₅H₁₃NO₂

SMILES:

Oc1ccc(cc1C)\C=C\C(=O)c1ccncc1

InChI:

InChI=1/C15H13NO2/c1-11-10-12(2-4-14(11)17)3-5-15(18)13-6-8-16-9-7-13/h2-10,17H,1H3/b5-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1325 kcal/mol

Physical Properties
Molecular Weight: 239.274 g/mol	logS: -2.50389	SlogP: 2.99172	Reactive groups: 1

Topological Properties
Globularity: 0.00462387	Sterimol/B1: 2.14203	Sterimol/B2: 2.51302	Sterimol/B3: 3.02507
Sterimol/B4: 5.38409	Sterimol/L: 15.7285

Surface and Volume Properties
Accessible surface: 478.015	Positive charged surface: 288.744	Negative charged surface: 189.271	Volume: 237.875
Hydrophobic surface: 382.11	Hydrophilic surface: 95.905

Pharmacophoric Properties
Hydrogen bond donors: 1	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.