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PUBCHEM-ZINC05456326

 MMsINC code: MMs03274837
Type: Neutral
Formula: C9H17N3O2
SMILES:   O(C(=O)C1NC(=NCCC1)N)C(C)C
InChI:   InChI=1/C9H17N3O2/c1-6(2)14-8(13)7-4-3-5-11-9(10)12-7/h6-7H,3-5H2,1-2H3,(H3,10,11,12)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=5.57388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.254 g/mol  logS: -1.42006  SlogP: 0.0047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945812  Sterimol/B1: 2.26432  Sterimol/B2: 3.7173  Sterimol/B3: 4.21603
  Sterimol/B4: 5.01493  Sterimol/L: 12.4097 
 
 Surface and Volume Properties
  Accessible surface: 422.347  Positive charged surface: 321.048  Negative charged surface: 101.299  Volume: 197.5
  Hydrophobic surface: 249.609  Hydrophilic surface: 172.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.