MMsINC Database Search


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MMsINC code: MMs01952956

Type: Neutral
Formula: C₁₇H₁₄N₂O₃

SMILES:

o1cccc1\C=C\C(=O)Nc1onc(c1)-c1ccc(cc1)C

InChI:

InChI=1/C17H14N2O3/c1-12-4-6-13(7-5-12)15-11-17(22-19-15)18-16(20)9-8-14-3-2-10-21-14/h2-11H,1H3,(H,18,20)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9403 kcal/mol

Physical Properties
Molecular Weight: 294.31 g/mol	logS: -5.43897	SlogP: 3.89492	Reactive groups: 0

Topological Properties
Globularity: 0.00145591	Sterimol/B1: 2.10252	Sterimol/B2: 2.51218	Sterimol/B3: 3.41031
Sterimol/B4: 4.15362	Sterimol/L: 20.649

Surface and Volume Properties
Accessible surface: 563.732	Positive charged surface: 285.628	Negative charged surface: 278.104	Volume: 279.625
Hydrophobic surface: 464.238	Hydrophilic surface: 99.494

Pharmacophoric Properties
Hydrogen bond donors: 1	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.