MMsINC Database Search


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MMsINC code: MMs00124380

Type: Neutral
Formula: C₁₅H₁₄N₂O₂

SMILES:

Oc1ccc(cc1\C=N\NC(=O)c1ccccc1)C

InChI:

InChI=1/C15H14N2O2/c1-11-7-8-14(18)13(9-11)10-16-17-15(19)12-5-3-2-4-6-12/h2-10,18H,1H3,(H,17,19)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.322 kcal/mol

Physical Properties
Molecular Weight: 254.289 g/mol	logS: -3.65012	SlogP: 2.46452	Reactive groups: 0

Topological Properties
Globularity: 0.00353455	Sterimol/B1: 2.12194	Sterimol/B2: 2.50521	Sterimol/B3: 2.68579
Sterimol/B4: 5.78666	Sterimol/L: 17.0784

Surface and Volume Properties
Accessible surface: 504.065	Positive charged surface: 293.475	Negative charged surface: 210.59	Volume: 251
Hydrophobic surface: 400.238	Hydrophilic surface: 103.827

Pharmacophoric Properties
Hydrogen bond donors: 2	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.