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PUBCHEM-ZINC06252987

 MMsINC code: MMs03640254
Type: Neutral
Formula: C9H13N2O8P
SMILES:   P(OCC1OC(n2cc([N+](=O)[O-])cc2)CC1O)(O)(O)=O
InChI:   InChI=1/C9H13N2O8P/c12-7-3-9(10-2-1-6(4-10)11(13)14)19-8(7)5-18-20(15,16)17/h1-2,4,7-9,12H,3,5H2,(H2,15,16,17)/t7-,8+,9+/m1/s1

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Potential Energy
Epot(MMFF94)=-10.0873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.183 g/mol  logS: -0.26882  SlogP: -0.8207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762407  Sterimol/B1: 2.17645  Sterimol/B2: 2.54757  Sterimol/B3: 4.13028
  Sterimol/B4: 7.12161  Sterimol/L: 15.3458 
 
 Surface and Volume Properties
  Accessible surface: 508.308  Positive charged surface: 259.359  Negative charged surface: 248.948  Volume: 236.75
  Hydrophobic surface: 184.171  Hydrophilic surface: 324.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03640255
PUBCHEM-ZINC06252987