MMsINC Database Search


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MMsINC code: MMs01357212

Type: Neutral
Formula: C₉H₁₁FN₂O

SMILES:

Fc1cc(NC(=O)CNC)ccc1

InChI:

InChI=1/C9H11FN2O/c1-11-6-9(13)12-8-4-2-3-7(10)5-8/h2-5,11H,6H2,1H3,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5058 kcal/mol

Physical Properties
Molecular Weight: 182.198 g/mol	logS: -1.64889	SlogP: 0.9836	Reactive groups: 0

Topological Properties
Globularity: 0.0292171	Sterimol/B1: 2.36492	Sterimol/B2: 2.87726	Sterimol/B3: 3.74945
Sterimol/B4: 3.98314	Sterimol/L: 13.3411

Surface and Volume Properties
Accessible surface: 387.179	Positive charged surface: 257.709	Negative charged surface: 129.469	Volume: 171.25
Hydrophobic surface: 315.557	Hydrophilic surface: 71.622

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.