MMsINC Database Search


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MMsINC code: MMs02041165

Type: Neutral
Formula: C₁₉H₁₆FN₅

SMILES:

Fc1ccc(-n2ncc3c2ncnc3Nc2ccc(cc2)CC)cc1

InChI:

InChI=1/C19H16FN5/c1-2-13-3-7-15(8-4-13)24-18-17-11-23-25(19(17)22-12-21-18)16-9-5-14(20)6-10-16/h3-12H,2H2,1H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9906 kcal/mol

Physical Properties
Molecular Weight: 333.37 g/mol	logS: -6.26853	SlogP: 4.26057	Reactive groups: 0

Topological Properties
Globularity: 0.027101	Sterimol/B1: 2.42136	Sterimol/B2: 4.01713	Sterimol/B3: 4.01873
Sterimol/B4: 4.87937	Sterimol/L: 19.7844

Surface and Volume Properties
Accessible surface: 587.34	Positive charged surface: 359.362	Negative charged surface: 222.565	Volume: 314.875
Hydrophobic surface: 489.452	Hydrophilic surface: 97.888

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.