MMsINC Database Search


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MMsINC code: MMs03450687

Type: Neutral
Formula: C₁₇H₁₇ClFN₃O₃

SMILES:

Clc1cc2c(N(C=C(C(O)=O)C2=O)C2CC2)c(F)c1N1CCNCC1

InChI:

InChI=1/C17H17ClFN3O3/c18-12-7-10-14(13(19)15(12)21-5-3-20-4-6-21)22(9-1-2-9)8-11(16(10)23)17(24)25/h7-9,20H,1-6H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.931 kcal/mol

Physical Properties
Molecular Weight: 365.792 g/mol	logS: -3.46888	SlogP: 2.0223	Reactive groups: 1

Topological Properties
Globularity: 0.0735776	Sterimol/B1: 3.07471	Sterimol/B2: 3.43745	Sterimol/B3: 3.79038
Sterimol/B4: 8.2343	Sterimol/L: 15.2963

Surface and Volume Properties
Accessible surface: 563.133	Positive charged surface: 365.931	Negative charged surface: 197.202	Volume: 310.5
Hydrophobic surface: 350.626	Hydrophilic surface: 212.507

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.