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NCID-ZINC04771922

 MMsINC code: MMs02402914
Type: Neutral
Formula: C7H9N3O3
SMILES:   O=C1NC(=NC(=C1)C)NCC(O)=O
InChI:   InChI=1/C7H9N3O3/c1-4-2-5(11)10-7(9-4)8-3-6(12)13/h2H,3H2,1H3,(H,12,13)(H2,8,9,10,11)

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Potential Energy
Epot(MMFF94)=-16.0162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.167 g/mol  logS: -0.80982  SlogP: -0.9498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192425  Sterimol/B1: 2.19795  Sterimol/B2: 2.37586  Sterimol/B3: 2.51209
  Sterimol/B4: 6.51465  Sterimol/L: 12.0319 
 
 Surface and Volume Properties
  Accessible surface: 374.144  Positive charged surface: 239.552  Negative charged surface: 134.592  Volume: 159.375
  Hydrophobic surface: 158.933  Hydrophilic surface: 215.211
 
 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


MMs02402915
NCID-ZINC04771922