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PUBCHEM-ZINC05829181

 MMsINC code: MMs03404396
Type: Neutral
Formula: C6H14N4O3
SMILES:   OC(=O)C(N)CCC\N=C(/NO)\N
InChI:   InChI=1/C6H14N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4,13H,1-3,7H2,(H,11,12)(H3,8,9,10)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=28.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.203 g/mol  logS: 0.19479  SlogP: -1.528  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595671  Sterimol/B1: 3.00976  Sterimol/B2: 3.01151  Sterimol/B3: 3.43913
  Sterimol/B4: 4.60612  Sterimol/L: 12.8223 
 
 Surface and Volume Properties
  Accessible surface: 404.54  Positive charged surface: 285.433  Negative charged surface: 119.107  Volume: 173.625
  Hydrophobic surface: 98.4252  Hydrophilic surface: 306.1148
 
 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.