MMsINC Database Search


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MMsINC code: MMs01942676

Type: Neutral
Formula: C₁₉H₁₆FN₅

SMILES:

Fc1ccc(Nc2ncnc3n(c(C)c(c23)C)-c2ncccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5738 kcal/mol

Physical Properties
Molecular Weight: 333.37 g/mol	logS: -5.28611	SlogP: 4.31504	Reactive groups: 0

Topological Properties
Globularity: 0.0161865	Sterimol/B1: 2.27548	Sterimol/B2: 2.59572	Sterimol/B3: 2.88911
Sterimol/B4: 7.8137	Sterimol/L: 17.5544

Surface and Volume Properties
Accessible surface: 560.289	Positive charged surface: 347.615	Negative charged surface: 207.372	Volume: 312.25
Hydrophobic surface: 496.905	Hydrophilic surface: 63.384

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.