MMsINC Database Search


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MMsINC code: MMs03809920

Type: Neutral
Formula: C₈H₁₁FN₅O₄P

SMILES:

P(O)(O)(=O)COCCn1c2nc(F)nc(N)c2nc1

InChI:

InChI=1/C8H11FN5O4P/c9-8-12-6(10)5-7(13-8)14(3-11-5)1-2-18-4-19(15,16)17/h3H,1-2,4H2,(H2,10,12,13)(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.4897 kcal/mol

Physical Properties
Molecular Weight: 291.179 g/mol	logS: -1.47343	SlogP: -1.1044	Reactive groups: 1

Topological Properties
Globularity: 0.0988841	Sterimol/B1: 2.27309	Sterimol/B2: 2.77024	Sterimol/B3: 4.34055
Sterimol/B4: 6.42077	Sterimol/L: 14.4298

Surface and Volume Properties
Accessible surface: 475.106	Positive charged surface: 302.962	Negative charged surface: 172.144	Volume: 224.125
Hydrophobic surface: 190.623	Hydrophilic surface: 284.483

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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.