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MMsINC code: MMs03079120

Type: Neutral
Formula: C₆H₉N₂O₅P

SMILES:

P(OCC(=O)Cc1[nH]cnc1)(O)(O)=O

InChI:

InChI=1/C6H9N2O5P/c9-6(3-13-14(10,11)12)1-5-2-7-4-8-5/h2,4H,1,3H2,(H,7,8)(H2,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-49.5808 kcal/mol

Physical Properties
Molecular Weight: 220.121 g/mol	logS: -0.09344	SlogP: -1.43963	Reactive groups: 1

Topological Properties
Globularity: 0.0845278	Sterimol/B1: 2.51597	Sterimol/B2: 3.02451	Sterimol/B3: 3.68294
Sterimol/B4: 4.43013	Sterimol/L: 13.4586

Surface and Volume Properties
Accessible surface: 408.173	Positive charged surface: 272.262	Negative charged surface: 135.911	Volume: 171.375
Hydrophobic surface: 173.953	Hydrophilic surface: 234.22

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs03079121
PUBCHEM-ZINC03869979