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NCID-ZINC01681625

 MMsINC code: MMs02315502
Type: Neutral
Formula: C7H9N3O4
SMILES:   O=C1NC(=O)NC=C1C(=O)NCCO
InChI:   InChI=1/C7H9N3O4/c11-2-1-8-5(12)4-3-9-7(14)10-6(4)13/h3,11H,1-2H2,(H,8,12)(H2,9,10,13,14)

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Potential Energy
Epot(MMFF94)=-11.663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.166 g/mol  logS: -0.39267  SlogP: -2.1818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244529  Sterimol/B1: 2.60015  Sterimol/B2: 2.70308  Sterimol/B3: 2.72677
  Sterimol/B4: 5.0081  Sterimol/L: 12.6509 
 
 Surface and Volume Properties
  Accessible surface: 374.213  Positive charged surface: 246.996  Negative charged surface: 127.218  Volume: 163.375
  Hydrophobic surface: 135.936  Hydrophilic surface: 238.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.