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NCID-ZINC01607202

 MMsINC code: MMs02259033
Type: Neutral
Formula: C6H9N3O3
SMILES:   O=C1NC(=O)NC(N)=C1CCO
InChI:   InChI=1/C6H9N3O3/c7-4-3(1-2-10)5(11)9-6(12)8-4/h10H,1-2H2,(H4,7,8,9,11,12)

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Potential Energy
Epot(MMFF94)=-25.8927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.156 g/mol  logS: -0.14814  SlogP: -1.6215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925251  Sterimol/B1: 2.21161  Sterimol/B2: 3.46719  Sterimol/B3: 4.0893
  Sterimol/B4: 4.40314  Sterimol/L: 11.167 
 
 Surface and Volume Properties
  Accessible surface: 337.464  Positive charged surface: 225.164  Negative charged surface: 112.3  Volume: 143.5
  Hydrophobic surface: 71.8157  Hydrophilic surface: 265.6483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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: no related molecules available.