MMsINC Database Search


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MMsINC code: MMs01075730

Type: Neutral
Formula: C₁₇H₁₃FN₂O₂

SMILES:

Fc1ccc(cc1)/C(=C/c1ccc(OCC(=O)N)cc1)/C#N

InChI:

InChI=1/C17H13FN2O2/c18-15-5-3-13(4-6-15)14(10-19)9-12-1-7-16(8-2-12)22-11-17(20)21/h1-9H,11H2,(H2,20,21)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2113 kcal/mol

Physical Properties
Molecular Weight: 296.301 g/mol	logS: -4.64304	SlogP: 2.75398	Reactive groups: 0

Topological Properties
Globularity: 0.0179594	Sterimol/B1: 2.67364	Sterimol/B2: 2.96689	Sterimol/B3: 3.89897
Sterimol/B4: 4.99207	Sterimol/L: 18.9166

Surface and Volume Properties
Accessible surface: 543.114	Positive charged surface: 290.966	Negative charged surface: 252.147	Volume: 275
Hydrophobic surface: 366.853	Hydrophilic surface: 176.261

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.