MMsINC Database Search


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MMsINC code: MMs02092233

Type: Neutral
Formula: C₈H₉FN₂O

SMILES:

Fc1ccccc1NC(=O)NC

InChI:

InChI=1/C8H9FN2O/c1-10-8(12)11-7-5-3-2-4-6(7)9/h2-5H,1H3,(H2,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.9689 kcal/mol

Physical Properties
Molecular Weight: 168.171 g/mol	logS: -1.72317	SlogP: 1.577	Reactive groups: 0

Topological Properties
Globularity: 0.0260014	Sterimol/B1: 2.54003	Sterimol/B2: 2.71782	Sterimol/B3: 3.60847
Sterimol/B4: 4.43114	Sterimol/L: 12.2521

Surface and Volume Properties
Accessible surface: 359.695	Positive charged surface: 236.611	Negative charged surface: 123.083	Volume: 154.75
Hydrophobic surface: 287.485	Hydrophilic surface: 72.21

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.