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NCID-ZINC04964012

 MMsINC code: MMs02420674
Type: Neutral
Formula: C7H10N4O6
SMILES:   O1C(CO)C(O)C(O)C1n1nc([N+](=O)[O-])nc1
InChI:   InChI=1/C7H10N4O6/c12-1-3-4(13)5(14)6(17-3)10-2-8-7(9-10)11(15)16/h2-6,12-14H,1H2/t3-,4+,5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=126.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.179 g/mol  logS: -0.83395  SlogP: -2.1067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.237094  Sterimol/B1: 2.37337  Sterimol/B2: 3.34391  Sterimol/B3: 5.14316
  Sterimol/B4: 5.32947  Sterimol/L: 11.5988 
 
 Surface and Volume Properties
  Accessible surface: 417.391  Positive charged surface: 262.406  Negative charged surface: 154.985  Volume: 189.375
  Hydrophobic surface: 145.161  Hydrophilic surface: 272.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02420675
NCID-ZINC04964012