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NCID-ZINC01685265

 MMsINC code: MMs02318473
Type: Neutral
Formula: C9H13N3O5
SMILES:   O=C1NC(=O)NC(C(O)=O)=C1CN(CCO)C
InChI:   InChI=1/C9H13N3O5/c1-12(2-3-13)4-5-6(8(15)16)10-9(17)11-7(5)14/h13H,2-4H2,1H3,(H,15,16)(H2,10,11,14,17)

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Potential Energy
Epot(MMFF94)=27.8314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.219 g/mol  logS: -0.41263  SlogP: -1.9114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127132  Sterimol/B1: 2.28857  Sterimol/B2: 4.12245  Sterimol/B3: 4.29185
  Sterimol/B4: 5.4805  Sterimol/L: 12.4683 
 
 Surface and Volume Properties
  Accessible surface: 418.979  Positive charged surface: 299.783  Negative charged surface: 119.196  Volume: 203.875
  Hydrophobic surface: 142.804  Hydrophilic surface: 276.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.