MMsINC Database Search


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MMsINC code: MMs02815250

Type: Neutral
Formula: C₁₁H₇FN₂

SMILES:

Fc1cc2c3cccnc3[nH]c2cc1

InChI:

InChI=1/C11H7FN2/c12-7-3-4-10-9(6-7)8-2-1-5-13-11(8)14-10/h1-6H,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.144 kcal/mol

Physical Properties
Molecular Weight: 186.189 g/mol	logS: -4.26792	SlogP: 2.8552	Reactive groups: 0

Topological Properties
Globularity: 1.43307e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09897	Sterimol/B3: 3.10859
Sterimol/B4: 4.89481	Sterimol/L: 11.8356

Surface and Volume Properties
Accessible surface: 361.366	Positive charged surface: 197.082	Negative charged surface: 151.814	Volume: 170
Hydrophobic surface: 321.293	Hydrophilic surface: 40.073

Pharmacophoric Properties
Hydrogen bond donors: 2	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.