MMsINC Database Search


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MMsINC code: MMs00077540

Type: Neutral
Formula: C₁₇H₁₄N₂O₂

SMILES:

O(Cc1ccccc1)c1ccc(cc1)\C=C(/C(=O)N)\C#N

InChI:

InChI=1/C17H14N2O2/c18-11-15(17(19)20)10-13-6-8-16(9-7-13)21-12-14-4-2-1-3-5-14/h1-10H,12H2,(H2,19,20)/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0829 kcal/mol

Physical Properties
Molecular Weight: 278.311 g/mol	logS: -4.34806	SlogP: 2.92428	Reactive groups: 1

Topological Properties
Globularity: 0.0433193	Sterimol/B1: 3.01441	Sterimol/B2: 3.43276	Sterimol/B3: 3.63813
Sterimol/B4: 4.55453	Sterimol/L: 18.177

Surface and Volume Properties
Accessible surface: 539.349	Positive charged surface: 304.264	Negative charged surface: 235.086	Volume: 272.375
Hydrophobic surface: 371.604	Hydrophilic surface: 167.745

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.