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PUBCHEM-ZINC01093403

 MMsINC code: MMs02768284
Type: Neutral
Formula: C5H5N3O3
SMILES:   O=C1NC(=O)NC=C1NC=O
InChI:   InChI=1/C5H5N3O3/c9-2-7-3-1-6-5(11)8-4(3)10/h1-2H,(H,7,9)(H2,6,8,10,11)

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Potential Energy
Epot(MMFF94)=17.2146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.113 g/mol  logS: -0.54745  SlogP: -1.5868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060732  Sterimol/B1: 2.43698  Sterimol/B2: 2.4834  Sterimol/B3: 3.01713
  Sterimol/B4: 5.07304  Sterimol/L: 10.4166 
 
 Surface and Volume Properties
  Accessible surface: 298.845  Positive charged surface: 183.937  Negative charged surface: 114.908  Volume: 121.5
  Hydrophobic surface: 67.5846  Hydrophilic surface: 231.2604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.