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PUBCHEM-ZINC04096660

 MMsINC code: MMs03090013
Type: Ionized
Formula: C9H14N5O8-
SMILES:   OC1(N(O)C2=C(N=C(NC2=O)N)N(O)C1O)C([O-])C(O)CO
InChI:   InChI=1/C9H14N5O8/c10-8-11-5-3(6(18)12-8)14(22)9(20,7(19)13(5)21)4(17)2(16)1-15/h2,4,7,15-16,19-22H,1H2,(H3,10,11,12,18)/q-1/t2-,4+,7-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=57.6758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.238 g/mol  logS: 0.68087  SlogP: -4.8447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0686828  Sterimol/B1: 2.73938  Sterimol/B2: 3.50191  Sterimol/B3: 4.18372
  Sterimol/B4: 5.90294  Sterimol/L: 13.9261 
 
 Surface and Volume Properties
  Accessible surface: 464.053  Positive charged surface: 292.376  Negative charged surface: 171.677  Volume: 241
  Hydrophobic surface: 83.8655  Hydrophilic surface: 380.1875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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MMs03090012
PUBCHEM-ZINC04096660