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KEYORGANICS-ZINC02555709

 MMsINC code: MMs02110626
Type: Neutral
Formula: C9H11N3O3
SMILES:   O=C1NC(=O)N(C=C1C#N)CCCOC
InChI:   InChI=1/C9H11N3O3/c1-15-4-2-3-12-6-7(5-10)8(13)11-9(12)14/h6H,2-4H2,1H3,(H,11,13,14)

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Potential Energy
Epot(MMFF94)=-3.60656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.205 g/mol  logS: -1.03843  SlogP: -0.017816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053793  Sterimol/B1: 2.38712  Sterimol/B2: 3.62748  Sterimol/B3: 4.46588
  Sterimol/B4: 4.6469  Sterimol/L: 13.5909 
 
 Surface and Volume Properties
  Accessible surface: 418.034  Positive charged surface: 282.769  Negative charged surface: 135.265  Volume: 190.125
  Hydrophobic surface: 214.419  Hydrophilic surface: 203.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.