MMsINC Database Search


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MMsINC code: MMs02814146

Type: Neutral
Formula: C₉H₁₃FN₅O₄P

SMILES:

P(O)(O)(=O)COC(Cn1c2ncnc(N)c2nc1)CF

InChI:

InChI=1/C9H13FN5O4P/c10-1-6(19-5-20(16,17)18)2-15-4-14-7-8(11)12-3-13-9(7)15/h3-4,6H,1-2,5H2,(H2,11,12,13)(H2,16,17,18)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.752 kcal/mol

Physical Properties
Molecular Weight: 305.206 g/mol	logS: -0.9004	SlogP: -0.9054	Reactive groups: 1

Topological Properties
Globularity: 0.246311	Sterimol/B1: 2.54718	Sterimol/B2: 3.21904	Sterimol/B3: 6.4096
Sterimol/B4: 6.44442	Sterimol/L: 12.3322

Surface and Volume Properties
Accessible surface: 457.804	Positive charged surface: 334.777	Negative charged surface: 123.027	Volume: 241.375
Hydrophobic surface: 187.485	Hydrophilic surface: 270.319

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.