MMsINC Database Search


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MMsINC code: MMs00881864

Type: Neutral
Formula: C₁₄H₁₃FN₂O₂

SMILES:

Fc1ccc(cc1)CNC(=O)c1noc(c1)C1CC1

InChI:

InChI=1/C14H13FN2O2/c15-11-5-1-9(2-6-11)8-16-14(18)12-7-13(19-17-12)10-3-4-10/h1-2,5-7,10H,3-4,8H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8491 kcal/mol

Physical Properties
Molecular Weight: 260.268 g/mol	logS: -3.00805	SlogP: 2.8875	Reactive groups: 0

Topological Properties
Globularity: 0.0572098	Sterimol/B1: 2.49114	Sterimol/B2: 3.80463	Sterimol/B3: 4.16944
Sterimol/B4: 4.81911	Sterimol/L: 16.3119

Surface and Volume Properties
Accessible surface: 502.126	Positive charged surface: 275.738	Negative charged surface: 226.388	Volume: 242.125
Hydrophobic surface: 374.409	Hydrophilic surface: 127.717

Pharmacophoric Properties
Hydrogen bond donors: 1	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.