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BACHEM-ZINC02545093

 MMsINC code: MMs00483548
Type: Neutral
Formula: C8H17N5O3
SMILES:   OC(=O)CNC(=O)C(N)CCCNC(N)=N
InChI:   InChI=1/C8H17N5O3/c9-5(2-1-3-12-8(10)11)7(16)13-4-6(14)15/h5H,1-4,9H2,(H,13,16)(H,14,15)(H4,10,11,12)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=-7.72312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.256 g/mol  logS: -0.17439  SlogP: -2.22223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535343  Sterimol/B1: 2.68885  Sterimol/B2: 3.35724  Sterimol/B3: 4.11115
  Sterimol/B4: 4.61281  Sterimol/L: 15.8388 
 
 Surface and Volume Properties
  Accessible surface: 471.814  Positive charged surface: 333.381  Negative charged surface: 138.434  Volume: 213
  Hydrophobic surface: 126.825  Hydrophilic surface: 344.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00483549
BACHEM-ZINC02545093