MMsINC Database Search


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MMsINC code: MMs03325515

Type: Neutral
Formula: C₁₃H₁₁FN₂O

SMILES:

Fc1ccc(cc1)CC(=O)Nc1ccncc1

InChI:

InChI=1/C13H11FN2O/c14-11-3-1-10(2-4-11)9-13(17)16-12-5-7-15-8-6-12/h1-8H,9H2,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5843 kcal/mol

Physical Properties
Molecular Weight: 230.242 g/mol	logS: -2.45318	SlogP: 2.40187	Reactive groups: 0

Topological Properties
Globularity: 0.0831348	Sterimol/B1: 2.41692	Sterimol/B2: 3.95614	Sterimol/B3: 4.21804
Sterimol/B4: 4.79702	Sterimol/L: 14.4253

Surface and Volume Properties
Accessible surface: 443.527	Positive charged surface: 285.338	Negative charged surface: 158.189	Volume: 218.125
Hydrophobic surface: 389.295	Hydrophilic surface: 54.232

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.