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MMsINC code: MMs01220141

Type: Neutral
Formula: C₁₆H₁₁FN₂O₂

SMILES:

Fc1ccc(-n2ncc(C(O)=O)c2-c2ccccc2)cc1

InChI:

InChI=1/C16H11FN2O2/c17-12-6-8-13(9-7-12)19-15(11-4-2-1-3-5-11)14(10-18-19)16(20)21/h1-10H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7171 kcal/mol

Physical Properties
Molecular Weight: 282.274 g/mol	logS: -4.19835	SlogP: 3.3766	Reactive groups: 0

Topological Properties
Globularity: 0.0783878	Sterimol/B1: 2.55916	Sterimol/B2: 2.87151	Sterimol/B3: 3.32817
Sterimol/B4: 8.83164	Sterimol/L: 13.3991

Surface and Volume Properties
Accessible surface: 475.189	Positive charged surface: 256.667	Negative charged surface: 218.522	Volume: 253.875
Hydrophobic surface: 372.998	Hydrophilic surface: 102.191

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01220142
COMGENEX-ZINC06873421