MMsINC Database Search


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MMsINC code: MMs03109255

Type: Neutral
Formula: C₁₉H₁₇FN₄O

SMILES:

Fc1ccc(Nc2nc(ncc2)-c2ccc(cc2)C(=O)N(C)C)cc1

InChI:

InChI=1/C19H17FN4O/c1-24(2)19(25)14-5-3-13(4-6-14)18-21-12-11-17(23-18)22-16-9-7-15(20)8-10-16/h3-12H,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1291 kcal/mol

Physical Properties
Molecular Weight: 336.37 g/mol	logS: -5.2401	SlogP: 3.7281	Reactive groups: 0

Topological Properties
Globularity: 0.025083	Sterimol/B1: 2.82048	Sterimol/B2: 3.22077	Sterimol/B3: 4.6097
Sterimol/B4: 7.69955	Sterimol/L: 16.326

Surface and Volume Properties
Accessible surface: 574.787	Positive charged surface: 374.119	Negative charged surface: 196.11	Volume: 316.625
Hydrophobic surface: 496.175	Hydrophilic surface: 78.612

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.