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BACHEM-ZINC02579063

 MMsINC code: MMs00484542
Type: Neutral
Formula: C9H18N4O3
SMILES:   O(C(=O)C(NC(=O)C)CCCNC(N)=N)C
InChI:   InChI=1/C9H18N4O3/c1-6(14)13-7(8(15)16-2)4-3-5-12-9(10)11/h7H,3-5H2,1-2H3,(H,13,14)(H4,10,11,12)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=0.233252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.268 g/mol  logS: -0.90272  SlogP: -1.07263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905049  Sterimol/B1: 1.969  Sterimol/B2: 2.6791  Sterimol/B3: 3.88274
  Sterimol/B4: 8.48433  Sterimol/L: 14.2709 
 
 Surface and Volume Properties
  Accessible surface: 481.146  Positive charged surface: 368.089  Negative charged surface: 113.057  Volume: 220.625
  Hydrophobic surface: 264.161  Hydrophilic surface: 216.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00484543
BACHEM-ZINC02579063