MMsINC Database Search


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MMsINC code: MMs02128584

Type: Neutral
Formula: C₁₅H₁₀ClFN₂O

SMILES:

Clc1cc2ncnc(OCc3ccc(F)cc3)c2cc1

InChI:

InChI=1/C15H10ClFN2O/c16-11-3-6-13-14(7-11)18-9-19-15(13)20-8-10-1-4-12(17)5-2-10/h1-7,9H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2906 kcal/mol

Physical Properties
Molecular Weight: 288.709 g/mol	logS: -5.29323	SlogP: 4.2677	Reactive groups: 0

Topological Properties
Globularity: 0.0686301	Sterimol/B1: 2.42197	Sterimol/B2: 4.81766	Sterimol/B3: 4.88782
Sterimol/B4: 5.06735	Sterimol/L: 15.5745

Surface and Volume Properties
Accessible surface: 501.011	Positive charged surface: 252.79	Negative charged surface: 243.026	Volume: 253.125
Hydrophobic surface: 424.082	Hydrophilic surface: 76.929

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.