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PUBCHEM-ZINC05973789

 MMsINC code: MMs03469355
Type: Neutral
Formula: C6H9N3O3
SMILES:   OC(C(N)C(O)=O)c1[nH]cnc1
InChI:   InChI=1/C6H9N3O3/c7-4(6(11)12)5(10)3-1-8-2-9-3/h1-2,4-5,10H,7H2,(H,8,9)(H,11,12)/t4-,5+/m1/s1

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Potential Energy
Epot(MMFF94)=37.1396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.156 g/mol  logS: 0.39976  SlogP: -1.0495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139641  Sterimol/B1: 2.45963  Sterimol/B2: 3.24202  Sterimol/B3: 3.44767
  Sterimol/B4: 4.40746  Sterimol/L: 10.9729 
 
 Surface and Volume Properties
  Accessible surface: 341.562  Positive charged surface: 242.564  Negative charged surface: 98.9976  Volume: 147.375
  Hydrophobic surface: 123.454  Hydrophilic surface: 218.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.