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CHEMBRIDGE-ZINC05009651

 MMsINC code: MMs00825784
Type: Neutral
Formula: C8H16N4O3
SMILES:   OC(=O)C(N)CCC\N=C(/NC(=O)C)\N
InChI:   InChI=1/C8H16N4O3/c1-5(13)12-8(10)11-4-2-3-6(9)7(14)15/h6H,2-4,9H2,1H3,(H,14,15)(H3,10,11,12,13)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=18.0754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.241 g/mol  logS: -0.2905  SlogP: -1.3707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730331  Sterimol/B1: 2.55628  Sterimol/B2: 3.48961  Sterimol/B3: 3.86739
  Sterimol/B4: 5.23517  Sterimol/L: 15.08 
 
 Surface and Volume Properties
  Accessible surface: 454.214  Positive charged surface: 327.5  Negative charged surface: 126.715  Volume: 203.25
  Hydrophobic surface: 187.142  Hydrophilic surface: 267.072
 
 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: no related molecules available.