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PUBCHEM-ZINC05973823

 MMsINC code: MMs03469381
Type: Neutral
Formula: C11H15N5O5
SMILES:   O=C1N=C(Nc2n(cc(c12)C(=O)N)COC(CO)CO)N
InChI:   InChI=1/C11H15N5O5/c12-8(19)6-1-16(4-21-5(2-17)3-18)9-7(6)10(20)15-11(13)14-9/h1,5,17-18H,2-4H2,(H2,12,19)(H3,13,14,15,20)

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Potential Energy
Epot(MMFF94)=47.9483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.271 g/mol  logS: -0.48233  SlogP: -1.9389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673378  Sterimol/B1: 3.50176  Sterimol/B2: 3.97197  Sterimol/B3: 5.11824
  Sterimol/B4: 6.47446  Sterimol/L: 13.0493 
 
 Surface and Volume Properties
  Accessible surface: 507.93  Positive charged surface: 368.234  Negative charged surface: 139.695  Volume: 250.125
  Hydrophobic surface: 152.354  Hydrophilic surface: 355.576
 
 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.