MMsINC Database Search


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MMsINC code: MMs00966712

Type: Neutral
Formula: C₁₉H₁₃F₂N₃O

SMILES:

Fc1ccc(F)cc1NC1N(C(=O)c2c1cccc2)c1cccnc1

InChI:

InChI=1/C19H13F2N3O/c20-12-7-8-16(21)17(10-12)23-18-14-5-1-2-6-15(14)19(25)24(18)13-4-3-9-22-11-13/h1-11,18,23H/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.416 kcal/mol

Physical Properties
Molecular Weight: 337.329 g/mol	logS: -4.17463	SlogP: 4.2264	Reactive groups: 0

Topological Properties
Globularity: 0.104498	Sterimol/B1: 2.71878	Sterimol/B2: 3.81687	Sterimol/B3: 4.4145
Sterimol/B4: 8.82336	Sterimol/L: 13.6106

Surface and Volume Properties
Accessible surface: 523.989	Positive charged surface: 276.11	Negative charged surface: 247.879	Volume: 295.75
Hydrophobic surface: 462.045	Hydrophilic surface: 61.944

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.