MMsINC Database Search


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MMsINC code: MMs01005912

Type: Neutral
Formula: C₂₁H₁₆ClFN₄O

SMILES:

Clc1cc(NC(=O)CCc2nc3cccnc3n2-c2ccccc2)ccc1F

InChI:

InChI=1/C21H16ClFN4O/c22-16-13-14(8-9-17(16)23)25-20(28)11-10-19-26-18-7-4-12-24-21(18)27(19)15-5-2-1-3-6-15/h1-9,12-13H,10-11H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.061 kcal/mol

Physical Properties
Molecular Weight: 394.837 g/mol	logS: -6.27584	SlogP: 4.78427	Reactive groups: 0

Topological Properties
Globularity: 0.0548166	Sterimol/B1: 2.52925	Sterimol/B2: 2.97458	Sterimol/B3: 3.90312
Sterimol/B4: 9.46225	Sterimol/L: 18.3745

Surface and Volume Properties
Accessible surface: 648.921	Positive charged surface: 345.907	Negative charged surface: 303.014	Volume: 352.625
Hydrophobic surface: 576.405	Hydrophilic surface: 72.516

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.