MMsINC Database Search


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MMsINC code: MMs00785091

Type: Neutral
Formula: C₂₂H₁₄ClFN₂O

SMILES:

Clc1ccccc1N1C(=Nc2c(cccc2)C1=O)\C=C\c1ccccc1F

InChI:

InChI=1/C22H14ClFN2O/c23-17-9-3-6-12-20(17)26-21(14-13-15-7-1-4-10-18(15)24)25-19-11-5-2-8-16(19)22(26)27/h1-14H/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.835 kcal/mol

Physical Properties
Molecular Weight: 376.818 g/mol	logS: -7.21231	SlogP: 5.8829	Reactive groups: 0

Topological Properties
Globularity: 0.0549665	Sterimol/B1: 3.63288	Sterimol/B2: 4.7417	Sterimol/B3: 5.01796
Sterimol/B4: 7.23084	Sterimol/L: 16.257

Surface and Volume Properties
Accessible surface: 605.113	Positive charged surface: 273.163	Negative charged surface: 331.95	Volume: 344.375
Hydrophobic surface: 570.753	Hydrophilic surface: 34.36

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.