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BACHEM-ZINC02572103

 MMsINC code: MMs00484467
Type: Neutral
Formula: C9H19N5O4
SMILES:   OC(=O)C(NC(=O)C(N)CCCNC(N)=N)CO
InChI:   InChI=1/C9H19N5O4/c10-5(2-1-3-13-9(11)12)7(16)14-6(4-15)8(17)18/h5-6,15H,1-4,10H2,(H,14,16)(H,17,18)(H4,11,12,13)/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=-1.73011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.282 g/mol  logS: 0.02815  SlogP: -2.86133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512964  Sterimol/B1: 3.0437  Sterimol/B2: 3.54238  Sterimol/B3: 3.93464
  Sterimol/B4: 5.50712  Sterimol/L: 15.7748 
 
 Surface and Volume Properties
  Accessible surface: 510.915  Positive charged surface: 374.029  Negative charged surface: 136.886  Volume: 237.25
  Hydrophobic surface: 147.196  Hydrophilic surface: 363.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules


MMs00484468
BACHEM-ZINC02572103