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IBS-ZINC05026952

 MMsINC code: MMs01915482
Type: Neutral
Formula: C9H13N3O4
SMILES:   O=C1NC(=O)NC(=O)C1=C(NCCO)CC
InChI:   InChI=1/C9H13N3O4/c1-2-5(10-3-4-13)6-7(14)11-9(16)12-8(6)15/h10,13H,2-4H2,1H3,(H2,11,12,14,15,16)

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Potential Energy
Epot(MMFF94)=6.33458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.22 g/mol  logS: -0.88228  SlogP: -1.4016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711659  Sterimol/B1: 2.19126  Sterimol/B2: 2.54527  Sterimol/B3: 3.68826
  Sterimol/B4: 6.86219  Sterimol/L: 12.6088 
 
 Surface and Volume Properties
  Accessible surface: 411.604  Positive charged surface: 280.275  Negative charged surface: 131.329  Volume: 196.875
  Hydrophobic surface: 154.788  Hydrophilic surface: 256.816
 
 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.