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PUBCHEM-ZINC06021248

 MMsINC code: MMs03496456
Type: Neutral
Formula: C6H13N3O3
SMILES:   OC(=O)C(N)CC(=O)NCCN
InChI:   InChI=1/C6H13N3O3/c7-1-2-9-5(10)3-4(8)6(11)12/h4H,1-3,7-8H2,(H,9,10)(H,11,12)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=22.4119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.188 g/mol  logS: 0.97641  SlogP: -2.1367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056061  Sterimol/B1: 2.57295  Sterimol/B2: 2.71443  Sterimol/B3: 3.23883
  Sterimol/B4: 4.17541  Sterimol/L: 13.2587 
 
 Surface and Volume Properties
  Accessible surface: 382.043  Positive charged surface: 284.889  Negative charged surface: 97.1537  Volume: 162.125
  Hydrophobic surface: 132.441  Hydrophilic surface: 249.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03496457
PUBCHEM-ZINC06021248