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PUBCHEM-ZINC05700959

 MMsINC code: MMs03353222
Type: Neutral
Formula: C7H13N3O2
SMILES:   O(C(=O)C1NC(=NCCC1)N)C
InChI:   InChI=1/C7H13N3O2/c1-12-6(11)5-3-2-4-9-7(8)10-5/h5H,2-4H2,1H3,(H3,8,9,10)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=4.12803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.2 g/mol  logS: -0.76564  SlogP: -0.7739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100531  Sterimol/B1: 2.83101  Sterimol/B2: 3.16428  Sterimol/B3: 4.34796
  Sterimol/B4: 4.46007  Sterimol/L: 11.2471 
 
 Surface and Volume Properties
  Accessible surface: 365.895  Positive charged surface: 300.126  Negative charged surface: 65.7695  Volume: 162.875
  Hydrophobic surface: 228.499  Hydrophilic surface: 137.396
 
 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.