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NCID-ZINC01857196

 MMsINC code: MMs02372369
Type: Neutral
Formula: C11H15N3O4
SMILES:   O=C1NC(=O)N(C=C1C)C1CCN(OC(=O)C)C1
InChI:   InChI=1/C11H15N3O4/c1-7-5-14(11(17)12-10(7)16)9-3-4-13(6-9)18-8(2)15/h5,9H,3-4,6H2,1-2H3,(H,12,16,17)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=53.5819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.258 g/mol  logS: -0.86302  SlogP: -0.0056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0991085  Sterimol/B1: 2.49564  Sterimol/B2: 3.92316  Sterimol/B3: 4.17911
  Sterimol/B4: 4.66423  Sterimol/L: 14.2726 
 
 Surface and Volume Properties
  Accessible surface: 459.314  Positive charged surface: 314.219  Negative charged surface: 145.095  Volume: 225.5
  Hydrophobic surface: 335.85  Hydrophilic surface: 123.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.