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MMsINC code: MMs00501658

Type: Neutral
Formula: C₁₄H₁₅ClFN₅O₂

SMILES:

Clc1cc(F)ccc1OCc1nc(nc(n1)N)N1CCOCC1

InChI:

InChI=1/C14H15ClFN5O2/c15-10-7-9(16)1-2-11(10)23-8-12-18-13(17)20-14(19-12)21-3-5-22-6-4-21/h1-2,7H,3-6,8H2,(H2,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7733 kcal/mol

Physical Properties
Molecular Weight: 339.758 g/mol	logS: -4.27282	SlogP: 1.9283	Reactive groups: 0

Topological Properties
Globularity: 0.0676403	Sterimol/B1: 2.43711	Sterimol/B2: 4.59504	Sterimol/B3: 6.0175
Sterimol/B4: 6.29948	Sterimol/L: 16.8588

Surface and Volume Properties
Accessible surface: 575.465	Positive charged surface: 378.695	Negative charged surface: 196.77	Volume: 287.25
Hydrophobic surface: 420.811	Hydrophilic surface: 154.654

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.