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PUBCHEM-ZINC01578386

 MMsINC code: MMs02815130
Type: Ionized
Formula: C9H11N4O5P-2
SMILES:   P(OCC(O)Cn1c2ncnc(N)c2cc1)(=O)([O-])[O-]
InChI:   InChI=1/C9H13N4O5P/c10-8-7-1-2-13(9(7)12-5-11-8)3-6(14)4-18-19(15,16)17/h1-2,5-6,14H,3-4H2,(H2,10,11,12)(H2,15,16,17)/p-2/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=-3.57071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.184 g/mol  logS: -1.26639  SlogP: -2.5841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556045  Sterimol/B1: 2.88337  Sterimol/B2: 3.37036  Sterimol/B3: 3.39272
  Sterimol/B4: 6.49116  Sterimol/L: 14.7758 
 
 Surface and Volume Properties
  Accessible surface: 474.677  Positive charged surface: 260.656  Negative charged surface: 208.624  Volume: 226.125
  Hydrophobic surface: 160.429  Hydrophilic surface: 314.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 3  Basic groups: 0
  Chiral centers: 1
 
 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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MMs02815129
PUBCHEM-ZINC01578386