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PUBCHEM-ZINC06119101

 MMsINC code: MMs03548077
Type: Neutral
Formula: C7H9N3O3
SMILES:   O=C1N=CC=C(N)N1CCC(O)=O
InChI:   InChI=1/C7H9N3O3/c8-5-1-3-9-7(13)10(5)4-2-6(11)12/h1,3H,2,4,8H2,(H,11,12)

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Potential Energy
Epot(MMFF94)=-6.10214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.167 g/mol  logS: -0.18569  SlogP: -0.2324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846382  Sterimol/B1: 2.56111  Sterimol/B2: 3.13469  Sterimol/B3: 3.52455
  Sterimol/B4: 4.87125  Sterimol/L: 12.0072 
 
 Surface and Volume Properties
  Accessible surface: 351.347  Positive charged surface: 227.399  Negative charged surface: 123.948  Volume: 155.875
  Hydrophobic surface: 113.046  Hydrophilic surface: 238.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03548078
PUBCHEM-ZINC06119101