MMsINC Database Search


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MMsINC code: MMs01753520

Type: Neutral
Formula: C₁₅H₁₄N₂O₃

SMILES:

O(C)c1cc(ccc1OC)C=1C=C(NC(=O)C=1C#N)C

InChI:

InChI=1/C15H14N2O3/c1-9-6-11(12(8-16)15(18)17-9)10-4-5-13(19-2)14(7-10)20-3/h4-7H,1-3H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1444 kcal/mol

Physical Properties
Molecular Weight: 270.288 g/mol	logS: -3.26171	SlogP: 2.01458	Reactive groups: 0

Topological Properties
Globularity: 0.122325	Sterimol/B1: 2.42732	Sterimol/B2: 2.71006	Sterimol/B3: 5.83131
Sterimol/B4: 6.6264	Sterimol/L: 14.2006

Surface and Volume Properties
Accessible surface: 501.763	Positive charged surface: 338.674	Negative charged surface: 163.089	Volume: 257.375
Hydrophobic surface: 358.367	Hydrophilic surface: 143.396

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.