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KEYORGANICS-ZINC01397132

 MMsINC code: MMs02103906
Type: Neutral
Formula: C9H11N3O6
SMILES:   O=C1NC(=O)N(OC)C=C1C(=O)NC(OCC)=O
InChI:   InChI=1/C9H11N3O6/c1-3-18-9(16)11-7(14)5-4-12(17-2)8(15)10-6(5)13/h4H,3H2,1-2H3,(H,10,13,15)(H,11,14,16)

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Potential Energy
Epot(MMFF94)=-0.965619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.202 g/mol  logS: -1.53512  SlogP: -0.7438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021265  Sterimol/B1: 2.45907  Sterimol/B2: 3.00601  Sterimol/B3: 3.84677
  Sterimol/B4: 4.02472  Sterimol/L: 16.0732 
 
 Surface and Volume Properties
  Accessible surface: 460.872  Positive charged surface: 303.6  Negative charged surface: 157.271  Volume: 211.125
  Hydrophobic surface: 221.989  Hydrophilic surface: 238.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.