MMsINC Database Search


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MMsINC code: MMs03084246

Type: Neutral
Formula: C₁₇H₁₄FN₃O₃

SMILES:

Fc1ccccc1NC(=O)C1=Cc2c(OC1=N)c(ncc2CO)C

InChI:

InChI=1/C17H14FN3O3/c1-9-15-11(10(8-22)7-20-9)6-12(16(19)24-15)17(23)21-14-5-3-2-4-13(14)18/h2-7,19,22H,8H2,1H3,(H,21,23)/b19-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5648 kcal/mol

Physical Properties
Molecular Weight: 327.315 g/mol	logS: -4.09903	SlogP: 2.67959	Reactive groups: 0

Topological Properties
Globularity: 0.0130078	Sterimol/B1: 2.01974	Sterimol/B2: 2.50528	Sterimol/B3: 2.75592
Sterimol/B4: 8.6072	Sterimol/L: 15.9797

Surface and Volume Properties
Accessible surface: 546.946	Positive charged surface: 343.263	Negative charged surface: 203.683	Volume: 288.625
Hydrophobic surface: 393.639	Hydrophilic surface: 153.307

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.