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NCID-ZINC01698987

 MMsINC code: MMs02329201
Type: Neutral
Formula: C9H13N3O4
SMILES:   O=C1NC(=O)N(C=C1N)CCC(OCC)=O
InChI:   InChI=1/C9H13N3O4/c1-2-16-7(13)3-4-12-5-6(10)8(14)11-9(12)15/h5H,2-4,10H2,1H3,(H,11,14,15)

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Potential Energy
Epot(MMFF94)=10.2223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.22 g/mol  logS: -0.68127  SlogP: -0.7085  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0535588  Sterimol/B1: 2.22603  Sterimol/B2: 3.70395  Sterimol/B3: 4.21801
  Sterimol/B4: 4.69374  Sterimol/L: 15.0467 
 
 Surface and Volume Properties
  Accessible surface: 440.695  Positive charged surface: 299.261  Negative charged surface: 141.434  Volume: 200
  Hydrophobic surface: 201.974  Hydrophilic surface: 238.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.