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MMsINC code: MMs00746971

Type: Neutral
Formula: C₁₈H₁₇N₂O₅P

SMILES:

P(OCc1cnc(C)c(O)c1\C=N\c1cc2c(cc1)cccc2)(O)(O)=O

InChI:

InChI=1/C18H17N2O5P/c1-12-18(21)17(15(9-19-12)11-25-26(22,23)24)10-20-16-7-6-13-4-2-3-5-14(13)8-16/h2-10,21H,11H2,1H3,(H2,22,23,24)/b20-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.22167 kcal/mol

Physical Properties
Molecular Weight: 372.317 g/mol	logS: -3.4394	SlogP: 2.80492	Reactive groups: 0

Topological Properties
Globularity: 0.0498004	Sterimol/B1: 1.969	Sterimol/B2: 3.35131	Sterimol/B3: 3.70311
Sterimol/B4: 10.3034	Sterimol/L: 16.9833

Surface and Volume Properties
Accessible surface: 630.071	Positive charged surface: 370.659	Negative charged surface: 249.782	Volume: 328.875
Hydrophobic surface: 422.564	Hydrophilic surface: 207.507

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

MMs00746972
CHEMBRIDGE-ZINC02990474