MMsINC Database Search


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MMsINC code: MMs03387566

Type: Neutral
Formula: C₁₁H₁₁FN₂O

SMILES:

Fc1ccc(cc1)C(=O)N1CCN=C1C

InChI:

InChI=1/C11H11FN2O/c1-8-13-6-7-14(8)11(15)9-2-4-10(12)5-3-9/h2-5H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0031 kcal/mol

Physical Properties
Molecular Weight: 206.22 g/mol	logS: -2.35828	SlogP: 1.6999	Reactive groups: 0

Topological Properties
Globularity: 0.0267538	Sterimol/B1: 2.29114	Sterimol/B2: 2.45153	Sterimol/B3: 2.49569
Sterimol/B4: 5.75824	Sterimol/L: 12.2394

Surface and Volume Properties
Accessible surface: 394.123	Positive charged surface: 240.363	Negative charged surface: 153.76	Volume: 191.125
Hydrophobic surface: 339.034	Hydrophilic surface: 55.089

Pharmacophoric Properties
Hydrogen bond donors: 0	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.