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PUBCHEM-ZINC05113872

 MMsINC code: MMs03201973
Type: Neutral
Formula: C6H14N4O3
SMILES:   OC(=O)C(N)CCCN(O)C(N)=N
InChI:   InChI=1/C6H14N4O3/c7-4(5(11)12)2-1-3-10(13)6(8)9/h4,13H,1-3,7H2,(H3,8,9)(H,11,12)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=23.4399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.203 g/mol  logS: 0.19479  SlogP: -1.23683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785798  Sterimol/B1: 2.79059  Sterimol/B2: 3.38693  Sterimol/B3: 3.40308
  Sterimol/B4: 4.04872  Sterimol/L: 12.6869 
 
 Surface and Volume Properties
  Accessible surface: 389.133  Positive charged surface: 258.668  Negative charged surface: 130.465  Volume: 170.25
  Hydrophobic surface: 86.5157  Hydrophilic surface: 302.6173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.