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NCID-ZINC04964010

 MMsINC code: MMs02420670
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)=126.551 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: 0.206851  Sterimol/B1: 2.302  Sterimol/B2: 3.42572  Sterimol/B3: 5.03612
  Sterimol/B4: 5.63179  Sterimol/L: 11.6239 
 
 Surface and Volume Properties
  Accessible surface: 415.796  Positive charged surface: 253.865  Negative charged surface: 161.931  Volume: 190.875
  Hydrophobic surface: 145.197  Hydrophilic surface: 270.599
 
 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


MMs02420671
NCID-ZINC04964010