MMsINC Database Search


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MMsINC code: MMs02879315

Type: Neutral
Formula: C₁₁H₁₅FN₂O

SMILES:

Fc1cc(NC(=O)NCCC)ccc1C

InChI:

InChI=1/C11H15FN2O/c1-3-6-13-11(15)14-9-5-4-8(2)10(12)7-9/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.6466 kcal/mol

Physical Properties
Molecular Weight: 210.252 g/mol	logS: -2.41262	SlogP: 2.66562	Reactive groups: 0

Topological Properties
Globularity: 0.0218053	Sterimol/B1: 2.52472	Sterimol/B2: 2.90387	Sterimol/B3: 3.11263
Sterimol/B4: 4.57395	Sterimol/L: 15.7073

Surface and Volume Properties
Accessible surface: 444.519	Positive charged surface: 293.676	Negative charged surface: 150.843	Volume: 207
Hydrophobic surface: 357.12	Hydrophilic surface: 87.399

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.