MMsINC Database Search


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MMsINC code: MMs01635792

Type: Neutral
Formula: C₁₄H₁₃FN₂O

SMILES:

Fc1cc(NCC(=O)Nc2ccccc2)ccc1

InChI:

InChI=1/C14H13FN2O/c15-11-5-4-8-13(9-11)16-10-14(18)17-12-6-2-1-3-7-12/h1-9,16H,10H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2488 kcal/mol

Physical Properties
Molecular Weight: 244.269 g/mol	logS: -3.47275	SlogP: 2.8763	Reactive groups: 0

Topological Properties
Globularity: 0.0140869	Sterimol/B1: 2.54241	Sterimol/B2: 2.61039	Sterimol/B3: 3.28491
Sterimol/B4: 4.43045	Sterimol/L: 16.4415

Surface and Volume Properties
Accessible surface: 474.091	Positive charged surface: 265.124	Negative charged surface: 208.967	Volume: 233
Hydrophobic surface: 411.173	Hydrophilic surface: 62.918

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.