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MMsINC code: MMs03521664

Type: Ionized
Formula: C₁₀H₁₁N₂O₇P-2

SMILES:

P(OCc1cnc(C)c(O)c1\C=N\OC(=O)C)(=O)([O-])[O-]

InChI:

InChI=1/C10H13N2O7P/c1-6-10(14)9(4-12-19-7(2)13)8(3-11-6)5-18-20(15,16)17/h3-4,14H,5H2,1-2H3,(H2,15,16,17)/p-2/b12-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.4019 kcal/mol

Physical Properties
Molecular Weight: 302.179 g/mol	logS: -0.31662	SlogP: -1.46588	Reactive groups: 0

Topological Properties
Globularity: 0.0272775	Sterimol/B1: 2.00031	Sterimol/B2: 3.08764	Sterimol/B3: 3.0923
Sterimol/B4: 9.85601	Sterimol/L: 14.9123

Surface and Volume Properties
Accessible surface: 504.934	Positive charged surface: 261.391	Negative charged surface: 243.543	Volume: 236.375
Hydrophobic surface: 269.54	Hydrophilic surface: 235.394

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 3	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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Parent related molecule:

MMs03521663
PUBCHEM-ZINC06068769