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NCID-ZINC01529866

 MMsINC code: MMs02218769
Type: Neutral
Formula: C9H18N4O4
SMILES:   OC(=O)C(NC(C(O)=O)C)CCCNC(N)=N
InChI:   InChI=1/C9H18N4O4/c1-5(7(14)15)13-6(8(16)17)3-2-4-12-9(10)11/h5-6,13H,2-4H2,1H3,(H,14,15)(H,16,17)(H4,10,11,12)/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=10.6297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.267 g/mol  logS: -0.40045  SlogP: -1.23443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436428  Sterimol/B1: 2.72675  Sterimol/B2: 2.99352  Sterimol/B3: 5.17685
  Sterimol/B4: 5.53853  Sterimol/L: 14.0239 
 
 Surface and Volume Properties
  Accessible surface: 482.663  Positive charged surface: 331.471  Negative charged surface: 151.193  Volume: 224.875
  Hydrophobic surface: 141.505  Hydrophilic surface: 341.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.