MMsINC Database Search


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MMsINC code: MMs02614533

Type: Neutral
Formula: C₁₈H₁₇FN₄O

SMILES:

Fc1ccc(cc1)-c1nc(nc(NCCOC)c1)-c1cccnc1

InChI:

InChI=1/C18H17FN4O/c1-24-10-9-21-17-11-16(13-4-6-15(19)7-5-13)22-18(23-17)14-3-2-8-20-12-14/h2-8,11-12H,9-10H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6414 kcal/mol

Physical Properties
Molecular Weight: 324.359 g/mol	logS: -4.65578	SlogP: 3.403	Reactive groups: 0

Topological Properties
Globularity: 0.0182124	Sterimol/B1: 2.4196	Sterimol/B2: 3.52984	Sterimol/B3: 7.18632
Sterimol/B4: 7.50716	Sterimol/L: 15.055

Surface and Volume Properties
Accessible surface: 591.826	Positive charged surface: 398.933	Negative charged surface: 182.648	Volume: 308
Hydrophobic surface: 510.17	Hydrophilic surface: 81.656

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.