MMsINC Database Search


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MMsINC code: MMs01282225

Type: Neutral
Formula: C₁₃H₁₅FN₂O₂

SMILES:

Fc1ccccc1C(=O)NNC(=O)C1CCCC1

InChI:

InChI=1/C13H15FN2O2/c14-11-8-4-3-7-10(11)13(18)16-15-12(17)9-5-1-2-6-9/h3-4,7-9H,1-2,5-6H2,(H,15,17)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1087 kcal/mol

Physical Properties
Molecular Weight: 250.273 g/mol	logS: -3.44978	SlogP: 1.7769	Reactive groups: 0

Topological Properties
Globularity: 0.0309212	Sterimol/B1: 2.54188	Sterimol/B2: 2.91276	Sterimol/B3: 3.42959
Sterimol/B4: 5.53764	Sterimol/L: 15.6836

Surface and Volume Properties
Accessible surface: 472.129	Positive charged surface: 284.631	Negative charged surface: 187.497	Volume: 233.625
Hydrophobic surface: 388.08	Hydrophilic surface: 84.049

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.