MMsINC Database Search


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MMsINC code: MMs00653334

Type: Neutral
Formula: C₁₂H₁₁FN₂O₂

SMILES:

Fc1ccccc1CNC(=O)c1noc(c1)C

InChI:

InChI=1/C12H11FN2O2/c1-8-6-11(15-17-8)12(16)14-7-9-4-2-3-5-10(9)13/h2-6H,7H2,1H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2428 kcal/mol

Physical Properties
Molecular Weight: 234.23 g/mol	logS: -2.70655	SlogP: 2.31852	Reactive groups: 0

Topological Properties
Globularity: 0.0598374	Sterimol/B1: 2.94475	Sterimol/B2: 3.19119	Sterimol/B3: 3.96204
Sterimol/B4: 4.47969	Sterimol/L: 15.0427

Surface and Volume Properties
Accessible surface: 450.848	Positive charged surface: 233.768	Negative charged surface: 217.081	Volume: 212.75
Hydrophobic surface: 368.053	Hydrophilic surface: 82.795

Pharmacophoric Properties
Hydrogen bond donors: 1	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.