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ASINEX-ZINC04906460

 MMsINC code: MMs00401446
Type: Neutral
Formula: C9H13N3O3
SMILES:   O=C1N(C)C(=O)N(C)C(=O)C1=CNCC
InChI:   InChI=1/C9H13N3O3/c1-4-10-5-6-7(13)11(2)9(15)12(3)8(6)14/h5,10H,4H2,1-3H3

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Potential Energy
Epot(MMFF94)=-3.82889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.221 g/mol  logS: -0.69212  SlogP: -0.4698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254258  Sterimol/B1: 2.48204  Sterimol/B2: 2.67381  Sterimol/B3: 4.43706
  Sterimol/B4: 4.75402  Sterimol/L: 13.0837 
 
 Surface and Volume Properties
  Accessible surface: 417.183  Positive charged surface: 315.876  Negative charged surface: 101.307  Volume: 196.875
  Hydrophobic surface: 282.827  Hydrophilic surface: 134.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.