MMsINC Database Search


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MMsINC code: MMs02862871

Type: Neutral
Formula: C₉H₁₁FN₂O

SMILES:

Fc1cc(NC(=O)N(C)C)ccc1

InChI:

InChI=1/C9H11FN2O/c1-12(2)9(13)11-8-5-3-4-7(10)6-8/h3-6H,1-2H3,(H,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.2372 kcal/mol

Physical Properties
Molecular Weight: 182.198 g/mol	logS: -1.61718	SlogP: 1.9192	Reactive groups: 0

Topological Properties
Globularity: 0.0356263	Sterimol/B1: 2.21141	Sterimol/B2: 2.73307	Sterimol/B3: 2.95101
Sterimol/B4: 4.80437	Sterimol/L: 12.1805

Surface and Volume Properties
Accessible surface: 380.087	Positive charged surface: 261.383	Negative charged surface: 118.705	Volume: 172.875
Hydrophobic surface: 342.79	Hydrophilic surface: 37.297

Pharmacophoric Properties
Hydrogen bond donors: 1	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.