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IFLAB-ZINC01298528

 MMsINC code: MMs01984172
Type: Neutral
Formula: C9H13N3O4
SMILES:   O1CCN(CC1)C(=O)CC1NC(=O)NC1=O
InChI:   InChI=1/C9H13N3O4/c13-7(12-1-3-16-4-2-12)5-6-8(14)11-9(15)10-6/h6H,1-5H2,(H2,10,11,14,15)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=12.8395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.22 g/mol  logS: -0.38046  SlogP: -1.5567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818988  Sterimol/B1: 2.32656  Sterimol/B2: 3.21584  Sterimol/B3: 3.36668
  Sterimol/B4: 5.23406  Sterimol/L: 12.4653 
 
 Surface and Volume Properties
  Accessible surface: 409.706  Positive charged surface: 299.352  Negative charged surface: 110.353  Volume: 195.5
  Hydrophobic surface: 213.694  Hydrophilic surface: 196.012
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.