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NCID-ZINC01692215

 MMsINC code: MMs02324014
Type: Neutral
Formula: C8H11N3O3
SMILES:   O(C)c1nc(N)c(cn1)C(OCC)=O
InChI:   InChI=1/C8H11N3O3/c1-3-14-7(12)5-4-10-8(13-2)11-6(5)9/h4H,3H2,1-2H3,(H2,9,10,11)

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Potential Energy
Epot(MMFF94)=13.1872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.194 g/mol  logS: -1.68094  SlogP: 0.2441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186355  Sterimol/B1: 2.12071  Sterimol/B2: 2.41742  Sterimol/B3: 2.50847
  Sterimol/B4: 6.39947  Sterimol/L: 14.0791 
 
 Surface and Volume Properties
  Accessible surface: 408.801  Positive charged surface: 326.132  Negative charged surface: 82.669  Volume: 179.875
  Hydrophobic surface: 241.524  Hydrophilic surface: 167.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.