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CHEMBRIDGE-ZINC04951640

 MMsINC code: MMs00813910
Type: Neutral
Formula: C12H17N3O6
SMILES:   OC(C(O)C(O)\C=N/NC(=O)c1ccncc1)C(O)CO
InChI:   InChI=1/C12H17N3O6/c16-6-9(18)11(20)10(19)8(17)5-14-15-12(21)7-1-3-13-4-2-7/h1-5,8-11,16-20H,6H2,(H,15,21)/b14-5-/t8-,9+,10+,11+/m0/s1

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Potential Energy
Epot(MMFF94)=132.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.283 g/mol  logS: 0.50059  SlogP: -2.7669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566173  Sterimol/B1: 3.16417  Sterimol/B2: 3.97035  Sterimol/B3: 4.38719
  Sterimol/B4: 5.17542  Sterimol/L: 16.0614 
 
 Surface and Volume Properties
  Accessible surface: 519.304  Positive charged surface: 349.915  Negative charged surface: 169.388  Volume: 262.375
  Hydrophobic surface: 248.469  Hydrophilic surface: 270.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.