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ACROSORGANICS-ZINC03861770

 MMsINC code: MMs00016108
Type: Neutral
Formula: C4H9N3O2
SMILES:   OC(=O)CN(C(N)=N)C
InChI:   InChI=1/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)

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Potential Energy
Epot(MMFF94)=-11.9123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.135 g/mol  logS: 0.19907  SlogP: -1.10373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179774  Sterimol/B1: 2.99303  Sterimol/B2: 3.18244  Sterimol/B3: 3.345
  Sterimol/B4: 4.67474  Sterimol/L: 9.36685 
 
 Surface and Volume Properties
  Accessible surface: 297.027  Positive charged surface: 214.22  Negative charged surface: 82.8077  Volume: 118.875
  Hydrophobic surface: 94.2762  Hydrophilic surface: 202.7508
 
 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


MMs00016109
ACROSORGANICS-ZINC03861770