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LOPAC-ZINC04475245

 MMsINC code: MMs02126339
Type: Neutral
Formula: C8H17N3O2
SMILES:   OC(=O)C(N)CCCCNC(=N)C
InChI:   InChI=1/C8H17N3O2/c1-6(9)11-5-3-2-4-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=15.9202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.243 g/mol  logS: -0.26374  SlogP: 0.15537  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0457479  Sterimol/B1: 2.63443  Sterimol/B2: 2.68711  Sterimol/B3: 3.03675
  Sterimol/B4: 4.1371  Sterimol/L: 14.6405 
 
 Surface and Volume Properties
  Accessible surface: 434.121  Positive charged surface: 311.986  Negative charged surface: 122.135  Volume: 189.125
  Hydrophobic surface: 217.427  Hydrophilic surface: 216.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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.