MMsINC Database Search


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MMsINC code: MMs02163699

Type: Neutral
Formula: C₁₂H₁₄F₂N₂O₂

SMILES:

Fc1cccc(F)c1C(=O)NC(=O)NC(CC)C

InChI:

InChI=1/C12H14F2N2O2/c1-3-7(2)15-12(18)16-11(17)10-8(13)5-4-6-9(10)14/h4-7H,3H2,1-2H3,(H2,15,16,17,18)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.1059 kcal/mol

Physical Properties
Molecular Weight: 256.252 g/mol	logS: -3.20569	SlogP: 2.2027	Reactive groups: 0

Topological Properties
Globularity: 0.0531924	Sterimol/B1: 2.10764	Sterimol/B2: 2.85202	Sterimol/B3: 4.02208
Sterimol/B4: 5.93034	Sterimol/L: 14.6415

Surface and Volume Properties
Accessible surface: 476.265	Positive charged surface: 268.469	Negative charged surface: 207.796	Volume: 228.625
Hydrophobic surface: 351.251	Hydrophilic surface: 125.014

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.