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NCID-ZINC01626201

 MMsINC code: MMs02272814
Type: Neutral
Formula: C11H15N3O6
SMILES:   O=C1NC(=O)N(C=C1C(=O)NC(OCC)=O)CCCO
InChI:   InChI=1/C11H15N3O6/c1-2-20-11(19)13-9(17)7-6-14(4-3-5-15)10(18)12-8(7)16/h6,15H,2-5H2,1H3,(H,12,16,18)(H,13,17,19)

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Potential Energy
Epot(MMFF94)=-18.3941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.256 g/mol  logS: -1.27979  SlogP: -0.9228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276117  Sterimol/B1: 2.72807  Sterimol/B2: 3.33343  Sterimol/B3: 3.50313
  Sterimol/B4: 4.95706  Sterimol/L: 17.7621 
 
 Surface and Volume Properties
  Accessible surface: 517.378  Positive charged surface: 353.568  Negative charged surface: 163.81  Volume: 244.5
  Hydrophobic surface: 243.561  Hydrophilic surface: 273.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.