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PUBCHEM-ZINC05117037

 MMsINC code: MMs03204659
Type: Neutral
Formula: C11H13N3O4
SMILES:   O1C(CO)C(O)CC1N1C=Cc2n(ccn2)C1=O
InChI:   InChI=1/C11H13N3O4/c15-6-8-7(16)5-10(18-8)14-3-1-9-12-2-4-13(9)11(14)17/h1-4,7-8,10,15-16H,5-6H2/t7-,8+,10+/m0/s1

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Potential Energy
Epot(MMFF94)=62.5315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.242 g/mol  logS: -0.20134  SlogP: -0.3943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12053  Sterimol/B1: 2.26894  Sterimol/B2: 2.54698  Sterimol/B3: 4.71936
  Sterimol/B4: 5.29558  Sterimol/L: 13.8555 
 
 Surface and Volume Properties
  Accessible surface: 446.226  Positive charged surface: 300.297  Negative charged surface: 145.929  Volume: 221.625
  Hydrophobic surface: 256.968  Hydrophilic surface: 189.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.