MMsINC Database Search


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MMsINC code: MMs03454359

Type: Neutral
Formula: C₈H₁₁FN₅O₄P

SMILES:

P(O)(O)(=O)C(F)OCCn1c2ncnc(N)c2nc1

InChI:

InChI=1/C8H11FN5O4P/c9-8(19(15,16)17)18-2-1-14-4-13-5-6(10)11-3-12-7(5)14/h3-4,8H,1-2H2,(H2,10,11,12)(H2,15,16,17)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6386 kcal/mol

Physical Properties
Molecular Weight: 291.179 g/mol	logS: -0.63139	SlogP: -0.528	Reactive groups: 0

Topological Properties
Globularity: 0.120073	Sterimol/B1: 2.51759	Sterimol/B2: 2.75999	Sterimol/B3: 4.54944
Sterimol/B4: 5.83521	Sterimol/L: 14.1354

Surface and Volume Properties
Accessible surface: 473.22	Positive charged surface: 314.151	Negative charged surface: 159.069	Volume: 223.75
Hydrophobic surface: 143.033	Hydrophilic surface: 330.187

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.