MMsINC Database Search


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MMsINC code: MMs02046018

Type: Neutral
Formula: C₁₅H₁₆FN₅O

SMILES:

Fc1ccc(-n2ncc3c2ncnc3NCCCOC)cc1

InChI:

InChI=1/C15H16FN5O/c1-22-8-2-7-17-14-13-9-20-21(15(13)19-10-18-14)12-5-3-11(16)4-6-12/h3-6,9-10H,2,7-8H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2877 kcal/mol

Physical Properties
Molecular Weight: 301.325 g/mol	logS: -3.79994	SlogP: 2.403	Reactive groups: 0

Topological Properties
Globularity: 0.0131069	Sterimol/B1: 2.56854	Sterimol/B2: 2.62802	Sterimol/B3: 3.98628
Sterimol/B4: 4.80796	Sterimol/L: 19.936

Surface and Volume Properties
Accessible surface: 562.842	Positive charged surface: 406.844	Negative charged surface: 149.459	Volume: 280.5
Hydrophobic surface: 467.945	Hydrophilic surface: 94.897

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.