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NCID-ZINC05004560

 MMsINC code: MMs02426785
Type: Neutral
Formula: C12H17N3O7
SMILES:   OC(C(O)CO)C(O)\C(=N\Nc1ccc([N+](=O)[O-])cc1)\CO
InChI:   InChI=1/C12H17N3O7/c16-5-9(11(19)12(20)10(18)6-17)14-13-7-1-3-8(4-2-7)15(21)22/h1-4,10-13,16-20H,5-6H2/b14-9+/t10-,11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=129.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.282 g/mol  logS: -1.31534  SlogP: -1.57  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402208  Sterimol/B1: 2.90859  Sterimol/B2: 3.46714  Sterimol/B3: 4.20896
  Sterimol/B4: 5.50532  Sterimol/L: 18.0044 
 
 Surface and Volume Properties
  Accessible surface: 534.718  Positive charged surface: 312.387  Negative charged surface: 222.331  Volume: 266.625
  Hydrophobic surface: 247.795  Hydrophilic surface: 286.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.