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NCID-ZINC01681194

 MMsINC code: MMs02315172
Type: Neutral
Formula: C5H11N3O2
SMILES:   OC(=O)CC(NC(N)=N)C
InChI:   InChI=1/C5H11N3O2/c1-3(2-4(9)10)8-5(6)7/h3H,2H2,1H3,(H,9,10)(H4,6,7,8)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=-36.4921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.162 g/mol  logS: -0.11605  SlogP: -0.66733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219193  Sterimol/B1: 2.77899  Sterimol/B2: 2.82803  Sterimol/B3: 3.10274
  Sterimol/B4: 5.17207  Sterimol/L: 9.73488 
 
 Surface and Volume Properties
  Accessible surface: 326.99  Positive charged surface: 220.67  Negative charged surface: 106.32  Volume: 137.375
  Hydrophobic surface: 91.5564  Hydrophilic surface: 235.4336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 3  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: no related molecules available.