MMsINC Database Search


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MMsINC code: MMs00602038

Type: Neutral
Formula: C₁₄H₁₃FN₂O

SMILES:

Fc1ccc(cc1)C(=O)Nc1nc(cc(c1)C)C

InChI:

InChI=1/C14H13FN2O/c1-9-7-10(2)16-13(8-9)17-14(18)11-3-5-12(15)6-4-11/h3-8H,1-2H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4451 kcal/mol

Physical Properties
Molecular Weight: 244.269 g/mol	logS: -3.49028	SlogP: 3.08984	Reactive groups: 0

Topological Properties
Globularity: 0.00816939	Sterimol/B1: 2.35888	Sterimol/B2: 2.52496	Sterimol/B3: 2.6043
Sterimol/B4: 6.97185	Sterimol/L: 14.9212

Surface and Volume Properties
Accessible surface: 477.711	Positive charged surface: 268.495	Negative charged surface: 209.216	Volume: 235.875
Hydrophobic surface: 426.019	Hydrophilic surface: 51.692

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.