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PUBCHEM-ZINC04313625

 MMsINC code: MMs03113243
Type: Neutral
Formula: C12H17N3O7
SMILES:   O1C(CO)C(O)C(O)C(O)C1Nc1cc(N)c([N+](=O)[O-])cc1
InChI:   InChI=1/C12H17N3O7/c13-6-3-5(1-2-7(6)15(20)21)14-12-11(19)10(18)9(17)8(4-16)22-12/h1-3,8-12,14,16-19H,4,13H2/t8-,9+,10+,11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=126.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.282 g/mol  logS: -1.0545  SlogP: -1.6112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123029  Sterimol/B1: 2.28098  Sterimol/B2: 3.21513  Sterimol/B3: 5.00977
  Sterimol/B4: 6.80807  Sterimol/L: 14.3203 
 
 Surface and Volume Properties
  Accessible surface: 515.941  Positive charged surface: 325.173  Negative charged surface: 190.768  Volume: 261.375
  Hydrophobic surface: 204.47  Hydrophilic surface: 311.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.