MMsINC Database Search


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MMsINC code: MMs01251785

Type: Neutral
Formula: C₈H₅FN₂O

SMILES:

Fc1cc2N=CNC(=O)c2cc1

InChI:

InChI=1/C8H5FN2O/c9-5-1-2-6-7(3-5)10-4-11-8(6)12/h1-4H,(H,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.78559 kcal/mol

Physical Properties
Molecular Weight: 164.139 g/mol	logS: -2.38271	SlogP: 1.2289	Reactive groups: 0

Topological Properties
Globularity: 1.88632e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09865	Sterimol/B3: 3.32585
Sterimol/B4: 4.75411	Sterimol/L: 9.83785

Surface and Volume Properties
Accessible surface: 310.467	Positive charged surface: 176.197	Negative charged surface: 134.27	Volume: 139
Hydrophobic surface: 193.49	Hydrophilic surface: 116.977

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.