MMsINC Database Search


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MMsINC code: MMs00463122

Type: Neutral
Formula: C₁₅H₁₇FN₂O₂

SMILES:

Fc1ccccc1\C=C\1/NC(=O)C(NC/1=O)C(CC)C

InChI:

InChI=1/C15H17FN2O2/c1-3-9(2)13-15(20)17-12(14(19)18-13)8-10-6-4-5-7-11(10)16/h4-9,13H,3H2,1-2H3,(H,17,20)(H,18,19)/b12-8+/t9-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0971 kcal/mol

Physical Properties
Molecular Weight: 276.311 g/mol	logS: -3.96474	SlogP: 1.8273	Reactive groups: 0

Topological Properties
Globularity: 0.0709897	Sterimol/B1: 2.40203	Sterimol/B2: 2.4096	Sterimol/B3: 3.95329
Sterimol/B4: 6.99728	Sterimol/L: 13.7191

Surface and Volume Properties
Accessible surface: 482.014	Positive charged surface: 288.466	Negative charged surface: 193.548	Volume: 257.875
Hydrophobic surface: 343.731	Hydrophilic surface: 138.283

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.