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PUBCHEM-ZINC04097488

 MMsINC code: MMs03090445
Type: Ionized
Formula: C9H13N2O6P-2
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)/p-2/t7-,8+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.77101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.185 g/mol  logS: 0.35782  SlogP: -2.905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853022  Sterimol/B1: 2.37361  Sterimol/B2: 3.53452  Sterimol/B3: 3.707
  Sterimol/B4: 6.33633  Sterimol/L: 12.8951 
 
 Surface and Volume Properties
  Accessible surface: 454.523  Positive charged surface: 248.094  Negative charged surface: 206.429  Volume: 220.875
  Hydrophobic surface: 206.481  Hydrophilic surface: 248.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 3  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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Parent related molecule:


MMs03090444
PUBCHEM-ZINC04097488