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NCID-ZINC04714999

 MMsINC code: MMs02395931
Type: Neutral
Formula: C6H7N3O3
SMILES:   O=C1NC(=NC(=C1)CC(O)=O)N
InChI:   InChI=1/C6H7N3O3/c7-6-8-3(2-5(11)12)1-4(10)9-6/h1H,2H2,(H,11,12)(H3,7,8,9,10)

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Potential Energy
Epot(MMFF94)=-26.4921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.14 g/mol  logS: -0.79037  SlogP: -1.2105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891367  Sterimol/B1: 2.88794  Sterimol/B2: 3.03825  Sterimol/B3: 3.38055
  Sterimol/B4: 5.40464  Sterimol/L: 10.497 
 
 Surface and Volume Properties
  Accessible surface: 334.453  Positive charged surface: 217.184  Negative charged surface: 117.27  Volume: 139.375
  Hydrophobic surface: 75.9873  Hydrophilic surface: 258.4657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02395932
NCID-ZINC04714999