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PUBCHEM-ZINC05456365

 MMsINC code: MMs03274864
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-/m1/s1

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Potential Energy
Epot(MMFF94)=5.60678 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: 0.0708752  Sterimol/B1: 2.75687  Sterimol/B2: 3.11898  Sterimol/B3: 3.50975
  Sterimol/B4: 5.6772  Sterimol/L: 12.5291 
 
 Surface and Volume Properties
  Accessible surface: 426.173  Positive charged surface: 321.375  Negative charged surface: 104.798  Volume: 199.25
  Hydrophobic surface: 252.552  Hydrophilic surface: 173.621
 
 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.