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IFLAB-ZINC02712778

 MMsINC code: MMs01999686
Type: Neutral
Formula: C9H13N3O4
SMILES:   O=C1NC(=O)NC(=C1)CC(=O)NCCCO
InChI:   InChI=1/C9H13N3O4/c13-3-1-2-10-7(14)4-6-5-8(15)12-9(16)11-6/h5,13H,1-4H2,(H,10,14)(H2,11,12,15,16)

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Potential Energy
Epot(MMFF94)=-12.4612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.22 g/mol  logS: -0.76557  SlogP: -1.4016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061613  Sterimol/B1: 2.47591  Sterimol/B2: 2.92113  Sterimol/B3: 3.64373
  Sterimol/B4: 5.35715  Sterimol/L: 15.1856 
 
 Surface and Volume Properties
  Accessible surface: 441.77  Positive charged surface: 302.822  Negative charged surface: 138.947  Volume: 198.875
  Hydrophobic surface: 190.503  Hydrophilic surface: 251.267
 
 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.