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PUBCHEM-ZINC05411478

 MMsINC code: MMs03260491
Type: Neutral
Formula: C6H11N3O4
SMILES:   OC(CC(=O)C(O)=O)CN=C(N)N
InChI:   InChI=1/C6H11N3O4/c7-6(8)9-2-3(10)1-4(11)5(12)13/h3,10H,1-2H2,(H,12,13)(H4,7,8,9)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=7.34748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.171 g/mol  logS: 0.08235  SlogP: -2.3355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701594  Sterimol/B1: 2.81559  Sterimol/B2: 3.26614  Sterimol/B3: 3.76329
  Sterimol/B4: 3.78718  Sterimol/L: 13.5629 
 
 Surface and Volume Properties
  Accessible surface: 380.917  Positive charged surface: 257.652  Negative charged surface: 123.265  Volume: 162.25
  Hydrophobic surface: 67.7648  Hydrophilic surface: 313.1522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.