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PUBCHEM-ZINC03160501

 MMsINC code: MMs03003291
Type: Neutral
Formula: C8H11N3O4
SMILES:   O=C1NC(=O)N(C=C1C)CC(N)C(O)=O
InChI:   InChI=1/C8H11N3O4/c1-4-2-11(3-5(9)7(13)14)8(15)10-6(4)12/h2,5H,3,9H2,1H3,(H,13,14)(H,10,12,15)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=10.7397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.193 g/mol  logS: -0.01121  SlogP: -1.1461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817428  Sterimol/B1: 2.42001  Sterimol/B2: 2.85167  Sterimol/B3: 3.41469
  Sterimol/B4: 5.88347  Sterimol/L: 12.1996 
 
 Surface and Volume Properties
  Accessible surface: 393.276  Positive charged surface: 244.58  Negative charged surface: 148.696  Volume: 182.375
  Hydrophobic surface: 142.391  Hydrophilic surface: 250.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.