MMsINC Database Search


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MMsINC code: MMs00830805

Type: Neutral
Formula: C₁₉H₁₆FN₅

SMILES:

Fc1ccc(Nc2ncnc3n(ncc23)-c2ccc(cc2C)C)cc1

InChI:

InChI=1/C19H16FN5/c1-12-3-8-17(13(2)9-12)25-19-16(10-23-25)18(21-11-22-19)24-15-6-4-14(20)5-7-15/h3-11H,1-2H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.581 kcal/mol

Physical Properties
Molecular Weight: 333.37 g/mol	logS: -5.91378	SlogP: 4.31504	Reactive groups: 0

Topological Properties
Globularity: 0.0349855	Sterimol/B1: 3.01163	Sterimol/B2: 3.31727	Sterimol/B3: 3.46322
Sterimol/B4: 5.69552	Sterimol/L: 18.6557

Surface and Volume Properties
Accessible surface: 579.325	Positive charged surface: 348.941	Negative charged surface: 225.584	Volume: 313.25
Hydrophobic surface: 513.044	Hydrophilic surface: 66.281

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.