MMsINC Database Search


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MMsINC code: MMs00105853

Type: Neutral
Formula: C₁₈H₁₅FN₂O₂

SMILES:

Fc1ccc(cc1)COc1nc(nc(c1)C)-c1ccccc1O

InChI:

InChI=1/C18H15FN2O2/c1-12-10-17(23-11-13-6-8-14(19)9-7-13)21-18(20-12)15-4-2-3-5-16(15)22/h2-10,22H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2245 kcal/mol

Physical Properties
Molecular Weight: 310.328 g/mol	logS: -5.34936	SlogP: 4.14212	Reactive groups: 0

Topological Properties
Globularity: 0.0514803	Sterimol/B1: 2.14816	Sterimol/B2: 3.57126	Sterimol/B3: 3.66702
Sterimol/B4: 9.69915	Sterimol/L: 16.7651

Surface and Volume Properties
Accessible surface: 557.752	Positive charged surface: 314.584	Negative charged surface: 237.858	Volume: 293.75
Hydrophobic surface: 497.64	Hydrophilic surface: 60.112

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.