MMsINC Database Search


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MMsINC code: MMs02046042

Type: Neutral
Formula: C₁₆H₁₆FN₅

SMILES:

Fc1ccc(-n2ncc3c2ncnc3N2CCCCC2)cc1

InChI:

InChI=1/C16H16FN5/c17-12-4-6-13(7-5-12)22-16-14(10-20-22)15(18-11-19-16)21-8-2-1-3-9-21/h4-7,10-11H,1-3,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.2 kcal/mol

Physical Properties
Molecular Weight: 297.337 g/mol	logS: -4.34063	SlogP: 2.9449	Reactive groups: 0

Topological Properties
Globularity: 0.026507	Sterimol/B1: 2.54536	Sterimol/B2: 2.72106	Sterimol/B3: 3.30354
Sterimol/B4: 6.40072	Sterimol/L: 16.7016

Surface and Volume Properties
Accessible surface: 515.985	Positive charged surface: 355.059	Negative charged surface: 156.933	Volume: 277.125
Hydrophobic surface: 440.977	Hydrophilic surface: 75.008

Pharmacophoric Properties
Hydrogen bond donors: 0	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.