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PUBCHEM-ZINC05113860

 MMsINC code: MMs03201968
Type: Neutral
Formula: C6H12N4O3
SMILES:   OC(=O)C(N)CCC\N=C(/N=O)\N
InChI:   InChI=1/C6H12N4O3/c7-4(5(11)12)2-1-3-9-6(8)10-13/h4H,1-3,7H2,(H2,8,9)(H,11,12)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=18.1155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.187 g/mol  logS: -0.53799  SlogP: -0.7404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876931  Sterimol/B1: 2.51182  Sterimol/B2: 3.32589  Sterimol/B3: 4.01905
  Sterimol/B4: 4.17012  Sterimol/L: 13.1148 
 
 Surface and Volume Properties
  Accessible surface: 393.372  Positive charged surface: 243.569  Negative charged surface: 149.803  Volume: 167.625
  Hydrophobic surface: 158.48  Hydrophilic surface: 234.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.