MMsINC Database Search


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MMsINC code: MMs00116048

Type: Neutral
Formula: C₁₆H₁₁Cl₂FN₄

SMILES:

Clc1ccc(Nc2nc(ncc2F)Nc2ccc(Cl)cc2)cc1

InChI:

InChI=1/C16H11Cl2FN4/c17-10-1-5-12(6-2-10)21-15-14(19)9-20-16(23-15)22-13-7-3-11(18)4-8-13/h1-9H,(H2,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0676 kcal/mol

Physical Properties
Molecular Weight: 349.196 g/mol	logS: -6.20494	SlogP: 5.4097	Reactive groups: 0

Topological Properties
Globularity: 0.0303348	Sterimol/B1: 2.097	Sterimol/B2: 3.5419	Sterimol/B3: 4.77279
Sterimol/B4: 6.21298	Sterimol/L: 16.9849

Surface and Volume Properties
Accessible surface: 564.287	Positive charged surface: 263.594	Negative charged surface: 300.693	Volume: 292.375
Hydrophobic surface: 506.218	Hydrophilic surface: 58.069

Pharmacophoric Properties
Hydrogen bond donors: 2	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.