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PUBCHEM-ZINC02046808

 MMsINC code: MMs02865130
Type: Ionized
Formula: C11H12N3O7P-2
SMILES:   P(OCc1c[nH+]c(C)c([O-])c1CNC1=CONC1=O)(=O)([O-])[O-]
InChI:   InChI=1/C11H14N3O7P/c1-6-10(15)8(3-13-9-5-20-14-11(9)16)7(2-12-6)4-21-22(17,18)19/h2,5,13,15H,3-4H2,1H3,(H,14,16)(H2,17,18,19)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.45716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.205 g/mol  logS: -0.54869  SlogP: -2.24678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097344  Sterimol/B1: 2.18412  Sterimol/B2: 3.15496  Sterimol/B3: 3.95669
  Sterimol/B4: 9.85991  Sterimol/L: 12.7843 
 
 Surface and Volume Properties
  Accessible surface: 506.253  Positive charged surface: 241.076  Negative charged surface: 265.177  Volume: 258.375
  Hydrophobic surface: 205.678  Hydrophilic surface: 300.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 4  Basic groups: 1
  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:


MMs02865129
PUBCHEM-ZINC02046808