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LOPAC-ZINC01529718

 MMsINC code: MMs02125464
Type: Neutral
Formula: C8H18N4O2
SMILES:   OC(=O)C(N)CCCNC(N(C)C)=N
InChI:   InChI=1/C8H18N4O2/c1-12(2)8(10)11-5-3-4-6(9)7(13)14/h6H,3-5,9H2,1-2H3,(H2,10,11)(H,13,14)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=-6.36461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.258 g/mol  logS: 0.21016  SlogP: -0.73553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453226  Sterimol/B1: 2.92989  Sterimol/B2: 3.13901  Sterimol/B3: 3.14445
  Sterimol/B4: 4.14687  Sterimol/L: 14.6605 
 
 Surface and Volume Properties
  Accessible surface: 450.318  Positive charged surface: 365.856  Negative charged surface: 84.4612  Volume: 203.75
  Hydrophobic surface: 248.399  Hydrophilic surface: 201.919
 
 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.