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MMsINC code: MMs03817469

Type: Neutral
Formula: C₁₃H₁₂ClFN₂O₂

SMILES:

Clc1cc(-n2nc(CC)c(C(O)=O)c2C)ccc1F

InChI:

InChI=1/C13H12ClFN2O2/c1-3-11-12(13(18)19)7(2)17(16-11)8-4-5-10(15)9(14)6-8/h4-6H,3H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1281 kcal/mol

Physical Properties
Molecular Weight: 282.702 g/mol	logS: -3.36601	SlogP: 3.23379	Reactive groups: 0

Topological Properties
Globularity: 0.0682371	Sterimol/B1: 2.89456	Sterimol/B2: 3.04165	Sterimol/B3: 3.49155
Sterimol/B4: 6.3885	Sterimol/L: 13.3238

Surface and Volume Properties
Accessible surface: 485.702	Positive charged surface: 233.32	Negative charged surface: 252.382	Volume: 246.25
Hydrophobic surface: 365.548	Hydrophilic surface: 120.154

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03817470
PUBCHEM-ZINC06604072