MMsINC Database Search


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MMsINC code: MMs01201690

Type: Neutral
Formula: C₁₆H₁₁ClFN₃O₃

SMILES:

Clc1cc(N2C(=O)c3c(N(CC(=O)N)C2=O)cccc3)ccc1F

InChI:

InChI=1/C16H11ClFN3O3/c17-11-7-9(5-6-12(11)18)21-15(23)10-3-1-2-4-13(10)20(16(21)24)8-14(19)22/h1-7H,8H2,(H2,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3126 kcal/mol

Physical Properties
Molecular Weight: 347.733 g/mol	logS: -4.85761	SlogP: 2.5512	Reactive groups: 0

Topological Properties
Globularity: 0.104391	Sterimol/B1: 2.44615	Sterimol/B2: 3.45167	Sterimol/B3: 4.76324
Sterimol/B4: 8.64443	Sterimol/L: 14.196

Surface and Volume Properties
Accessible surface: 530.545	Positive charged surface: 254.081	Negative charged surface: 276.464	Volume: 284.75
Hydrophobic surface: 371.536	Hydrophilic surface: 159.009

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.