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BACHEM-ZINC01529192

 MMsINC code: MMs00482142
Type: Neutral
Formula: C8H18N4O2
SMILES:   O(C(=O)C(N)CCCNC(N)=N)CC
InChI:   InChI=1/C8H18N4O2/c1-2-14-7(13)6(9)4-3-5-12-8(10)11/h6H,2-5,9H2,1H3,(H4,10,11,12)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=-14.6478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.258 g/mol  logS: -0.74136  SlogP: -0.85993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484785  Sterimol/B1: 2.34614  Sterimol/B2: 2.54321  Sterimol/B3: 3.39639
  Sterimol/B4: 6.32465  Sterimol/L: 15.5875 
 
 Surface and Volume Properties
  Accessible surface: 460.689  Positive charged surface: 352.303  Negative charged surface: 108.386  Volume: 202.875
  Hydrophobic surface: 203.785  Hydrophilic surface: 256.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs00482143
BACHEM-ZINC01529192