MMsINC Database Search


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MMsINC code: MMs00473812

Type: Neutral
Formula: C₁₉H₁₈FN₃O₂

SMILES:

Fc1ccc(NC(=O)C(N2C=Nc3c(cccc3)C2=O)C(C)C)cc1

InChI:

InChI=1/C19H18FN3O2/c1-12(2)17(18(24)22-14-9-7-13(20)8-10-14)23-11-21-16-6-4-3-5-15(16)19(23)25/h3-12,17H,1-2H3,(H,22,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6044 kcal/mol

Physical Properties
Molecular Weight: 339.37 g/mol	logS: -5.0039	SlogP: 3.6046	Reactive groups: 0

Topological Properties
Globularity: 0.0770359	Sterimol/B1: 2.49313	Sterimol/B2: 3.64557	Sterimol/B3: 4.01933
Sterimol/B4: 8.33148	Sterimol/L: 16.4219

Surface and Volume Properties
Accessible surface: 565.879	Positive charged surface: 310.933	Negative charged surface: 254.946	Volume: 316.125
Hydrophobic surface: 453.919	Hydrophilic surface: 111.96

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.