MMsINC Database Search


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MMsINC code: MMs00726325

Type: Neutral
Formula: C₁₂H₁₅FN₂O₂

SMILES:

Fc1ccccc1NC(=O)C(=O)NC(CC)C

InChI:

InChI=1/C12H15FN2O2/c1-3-8(2)14-11(16)12(17)15-10-7-5-4-6-9(10)13/h4-8H,3H2,1-2H3,(H,14,16)(H,15,17)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0863 kcal/mol

Physical Properties
Molecular Weight: 238.262 g/mol	logS: -2.91071	SlogP: 1.6789	Reactive groups: 0

Topological Properties
Globularity: 0.0427744	Sterimol/B1: 2.26948	Sterimol/B2: 2.51431	Sterimol/B3: 4.05637
Sterimol/B4: 5.77095	Sterimol/L: 14.702

Surface and Volume Properties
Accessible surface: 469.259	Positive charged surface: 278.493	Negative charged surface: 190.766	Volume: 226.375
Hydrophobic surface: 344.992	Hydrophilic surface: 124.267

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.