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NCID-ZINC04963177

 MMsINC code: MMs02419823
Type: Neutral
Formula: C12H13N3O6
SMILES:   O1C(CO)C(O)C(O)C1n1nc2c(c1)c([N+](=O)[O-])ccc2
InChI:   InChI=1/C12H13N3O6/c16-5-9-10(17)11(18)12(21-9)14-4-6-7(13-14)2-1-3-8(6)15(19)20/h1-4,9-12,16-18H,5H2/t9-,10+,11+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=128.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.251 g/mol  logS: -1.91643  SlogP: -0.3485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116193  Sterimol/B1: 2.36637  Sterimol/B2: 2.48984  Sterimol/B3: 4.70895
  Sterimol/B4: 6.23771  Sterimol/L: 13.5772 
 
 Surface and Volume Properties
  Accessible surface: 483.652  Positive charged surface: 274.465  Negative charged surface: 203.651  Volume: 243.125
  Hydrophobic surface: 229.832  Hydrophilic surface: 253.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02419824
NCID-ZINC04963177