MMsINC Database Search


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MMsINC code: MMs00968582

Type: Neutral
Formula: C₁₉H₁₅Cl₂FN₂

SMILES:

Clc1cc(Nc2c3CCCCc3nc3c2ccc(Cl)c3)ccc1F

InChI:

InChI=1/C19H15Cl2FN2/c20-11-5-7-14-18(9-11)24-17-4-2-1-3-13(17)19(14)23-12-6-8-16(22)15(21)10-12/h5-10H,1-4H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9972 kcal/mol

Physical Properties
Molecular Weight: 361.247 g/mol	logS: -6.44611	SlogP: 6.30304	Reactive groups: 0

Topological Properties
Globularity: 0.191287	Sterimol/B1: 2.55967	Sterimol/B2: 4.13956	Sterimol/B3: 6.52811
Sterimol/B4: 9.19056	Sterimol/L: 12.5374

Surface and Volume Properties
Accessible surface: 563.04	Positive charged surface: 273.363	Negative charged surface: 287.418	Volume: 315.5
Hydrophobic surface: 534.454	Hydrophilic surface: 28.586

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.