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MMsINC code: MMs00921145

Type: Neutral
Formula: C₁₈H₁₃ClFN₅

SMILES:

Clc1ccc(-n2ncc3c2ncnc3NCc2ccc(F)cc2)cc1

InChI:

InChI=1/C18H13ClFN5/c19-13-3-7-15(8-4-13)25-18-16(10-24-25)17(22-11-23-18)21-9-12-1-5-14(20)6-2-12/h1-8,10-11H,9H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3362 kcal/mol

Physical Properties
Molecular Weight: 353.788 g/mol	logS: -5.95772	SlogP: 4.4865	Reactive groups: 0

Topological Properties
Globularity: 0.0375695	Sterimol/B1: 2.46069	Sterimol/B2: 3.71255	Sterimol/B3: 4.96071
Sterimol/B4: 5.23595	Sterimol/L: 19.9337

Surface and Volume Properties
Accessible surface: 593.656	Positive charged surface: 319.945	Negative charged surface: 268.424	Volume: 312.75
Hydrophobic surface: 512.788	Hydrophilic surface: 80.868

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.