MMsINC Database Search


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MMsINC code: MMs01871759

Type: Neutral
Formula: C₁₇H₁₇ClFN₃O₃

SMILES:

Clc1c2N(C=C(C(O)=O)C(=O)c2cc(F)c1N1CC(N)CC1)C1CC1

InChI:

InChI=1/C17H17ClFN3O3/c18-13-14-10(5-12(19)15(13)21-4-3-8(20)6-21)16(23)11(17(24)25)7-22(14)9-1-2-9/h5,7-9H,1-4,6,20H2,(H,24,25)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=201.394 kcal/mol

Physical Properties
Molecular Weight: 365.792 g/mol	logS: -3.59507	SlogP: 2.1501	Reactive groups: 1

Topological Properties
Globularity: 0.0633332	Sterimol/B1: 2.65596	Sterimol/B2: 3.44677	Sterimol/B3: 3.60671
Sterimol/B4: 7.81234	Sterimol/L: 15.4292

Surface and Volume Properties
Accessible surface: 547.935	Positive charged surface: 353.637	Negative charged surface: 194.298	Volume: 310
Hydrophobic surface: 313.863	Hydrophilic surface: 234.072

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.