MMsINC Database Search


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MMsINC code: MMs01205621

Type: Neutral
Formula: C₁₉H₁₃ClFN₃O

SMILES:

Clc1cc2nc(nc(NCc3occc3)c2cc1)-c1ccc(F)cc1

InChI:

InChI=1/C19H13ClFN3O/c20-13-5-8-16-17(10-13)23-18(12-3-6-14(21)7-4-12)24-19(16)22-11-15-2-1-9-25-15/h1-10H,11H2,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9065 kcal/mol

Physical Properties
Molecular Weight: 353.784 g/mol	logS: -7.47654	SlogP: 5.5608	Reactive groups: 0

Topological Properties
Globularity: 0.0269265	Sterimol/B1: 3.00229	Sterimol/B2: 3.50651	Sterimol/B3: 3.84704
Sterimol/B4: 10.2414	Sterimol/L: 15.7781

Surface and Volume Properties
Accessible surface: 590.669	Positive charged surface: 257.422	Negative charged surface: 323.349	Volume: 314.375
Hydrophobic surface: 531.396	Hydrophilic surface: 59.273

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: 1

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Ions/Tautomers related molecules: no related molecules available.