MMsINC Database Search


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MMsINC code: MMs01745126

Type: Neutral
Formula: C₁₉H₁₆FN₅

SMILES:

Fc1ccc(Nc2ncnc3n(ncc23)Cc2ccc(cc2)C)cc1

InChI:

InChI=1/C19H16FN5/c1-13-2-4-14(5-3-13)11-25-19-17(10-23-25)18(21-12-22-19)24-16-8-6-15(20)7-9-16/h2-10,12H,11H2,1H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3297 kcal/mol

Physical Properties
Molecular Weight: 333.37 g/mol	logS: -5.69735	SlogP: 4.33212	Reactive groups: 0

Topological Properties
Globularity: 0.0733922	Sterimol/B1: 2.50962	Sterimol/B2: 2.53593	Sterimol/B3: 5.53788
Sterimol/B4: 6.53754	Sterimol/L: 17.7405

Surface and Volume Properties
Accessible surface: 588.717	Positive charged surface: 368.559	Negative charged surface: 214.17	Volume: 314.125
Hydrophobic surface: 504.323	Hydrophilic surface: 84.394

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.