MMsINC Database Search


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MMsINC code: MMs03133031

Type: Neutral
Formula: C₁₆H₁₅FN₂O₂

SMILES:

Fc1ccccc1COc1ccc(cc1)\C=N\NC(=O)C

InChI:

InChI=1/C16H15FN2O2/c1-12(20)19-18-10-13-6-8-15(9-7-13)21-11-14-4-2-3-5-16(14)17/h2-10H,11H2,1H3,(H,19,20)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2 kcal/mol

Physical Properties
Molecular Weight: 286.306 g/mol	logS: -3.89087	SlogP: 3.1411	Reactive groups: 0

Topological Properties
Globularity: 0.0036269	Sterimol/B1: 2.37654	Sterimol/B2: 2.51209	Sterimol/B3: 3.33641
Sterimol/B4: 5.57479	Sterimol/L: 19.318

Surface and Volume Properties
Accessible surface: 551.567	Positive charged surface: 311.862	Negative charged surface: 239.705	Volume: 272.375
Hydrophobic surface: 454.431	Hydrophilic surface: 97.136

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.