MMsINC Database Search


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MMsINC code: MMs00900305

Type: Neutral
Formula: C₂₄H₁₆ClFN₄

SMILES:

Clc1ccc(-n2cc(c3c2ncnc3Nc2cc(F)ccc2)-c2ccccc2)cc1

InChI:

InChI=1/C24H16ClFN4/c25-17-9-11-20(12-10-17)30-14-21(16-5-2-1-3-6-16)22-23(27-15-28-24(22)30)29-19-8-4-7-18(26)13-19/h1-15H,(H,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.769 kcal/mol

Physical Properties
Molecular Weight: 414.871 g/mol	logS: -8.9198	SlogP: 6.6236	Reactive groups: 0

Topological Properties
Globularity: 0.0537654	Sterimol/B1: 2.32309	Sterimol/B2: 3.10219	Sterimol/B3: 3.30997
Sterimol/B4: 10.0963	Sterimol/L: 18.4026

Surface and Volume Properties
Accessible surface: 654.652	Positive charged surface: 330.819	Negative charged surface: 319.545	Volume: 378
Hydrophobic surface: 598.145	Hydrophilic surface: 56.507

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.