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MMsINC code: MMs03687026

Type: Neutral
Formula: C₉H₁₅N₂O₆P

SMILES:

P(OCC1OC(N2C=CC=NC2)CC1O)(O)(O)=O

InChI:

InChI=1/C9H15N2O6P/c12-7-4-9(11-3-1-2-10-6-11)17-8(7)5-16-18(13,14)15/h1-3,7-9,12H,4-6H2,(H2,13,14,15)/t7-,8+,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-32.9876 kcal/mol

Physical Properties
Molecular Weight: 278.201 g/mol	logS: 0.50086	SlogP: -1.641	Reactive groups: 0

Topological Properties
Globularity: 0.0815901	Sterimol/B1: 3.17277	Sterimol/B2: 3.45766	Sterimol/B3: 3.4985
Sterimol/B4: 5.90474	Sterimol/L: 14.3303

Surface and Volume Properties
Accessible surface: 485.595	Positive charged surface: 329.232	Negative charged surface: 156.363	Volume: 228.375
Hydrophobic surface: 226.464	Hydrophilic surface: 259.131

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs03687027
PUBCHEM-ZINC06361532