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PUBCHEM-ZINC05544346

 MMsINC code: MMs03303081
Type: Neutral
Formula: C6H7N3O3
SMILES:   O1n2c(CC(N1)C(O)=O)cnc2
InChI:   InChI=1/C6H7N3O3/c10-6(11)5-1-4-2-7-3-9(4)12-8-5/h2-3,5,8H,1H2,(H,10,11)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=46.5652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.14 g/mol  logS: -0.04581  SlogP: -1.17443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591289  Sterimol/B1: 2.56125  Sterimol/B2: 2.75124  Sterimol/B3: 2.91073
  Sterimol/B4: 4.97636  Sterimol/L: 10.7092 
 
 Surface and Volume Properties
  Accessible surface: 330.007  Positive charged surface: 226.346  Negative charged surface: 103.662  Volume: 139
  Hydrophobic surface: 178.197  Hydrophilic surface: 151.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03303082
PUBCHEM-ZINC05544346