MMsINC Database Search


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MMsINC code: MMs02610847

Type: Neutral
Formula: C₁₉H₁₃FN₆

SMILES:

Fc1ccc(cc1)-c1nc(nc(Nc2ncccn2)c1)-c1ncccc1

InChI:

InChI=1/C19H13FN6/c20-14-7-5-13(6-8-14)16-12-17(26-19-22-10-3-11-23-19)25-18(24-16)15-4-1-2-9-21-15/h1-12H,(H,22,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2717 kcal/mol

Physical Properties
Molecular Weight: 344.353 g/mol	logS: -5.8104	SlogP: 3.8783	Reactive groups: 0

Topological Properties
Globularity: 0.00043205	Sterimol/B1: 2.14791	Sterimol/B2: 2.25132	Sterimol/B3: 3.59144
Sterimol/B4: 9.35108	Sterimol/L: 16.6587

Surface and Volume Properties
Accessible surface: 576.584	Positive charged surface: 348.163	Negative charged surface: 222.885	Volume: 313.5
Hydrophobic surface: 477.654	Hydrophilic surface: 98.93

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.