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BACHEM-ZINC02560955

 MMsINC code: MMs00484056
Type: Neutral
Formula: C9H20N6O2
SMILES:   O=C(NC(C(=O)N)C)C(N)CCCNC(N)=N
InChI:   InChI=1/C9H20N6O2/c1-5(7(11)16)15-8(17)6(10)3-2-4-14-9(12)13/h5-6H,2-4,10H2,1H3,(H2,11,16)(H,15,17)(H4,12,13,14)/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=-0.765957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.299 g/mol  logS: -0.78432  SlogP: -2.43303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393331  Sterimol/B1: 2.57066  Sterimol/B2: 3.46587  Sterimol/B3: 4.03022
  Sterimol/B4: 5.12045  Sterimol/L: 16.0107 
 
 Surface and Volume Properties
  Accessible surface: 506.597  Positive charged surface: 364.066  Negative charged surface: 142.531  Volume: 234.875
  Hydrophobic surface: 150.248  Hydrophilic surface: 356.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00484057
BACHEM-ZINC02560955