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PUBCHEM-ZINC05973822

 MMsINC code: MMs03469380
Type: Neutral
Formula: C11H13N5O4
SMILES:   O=C1N=C(Nc2n(cc(c12)C#N)COC(CO)CO)N
InChI:   InChI=1/C11H13N5O4/c12-1-6-2-16(5-20-7(3-17)4-18)9-8(6)10(19)15-11(13)14-9/h2,7,17-18H,3-5H2,(H3,13,14,15,19)

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Potential Energy
Epot(MMFF94)=49.6565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.256 g/mol  logS: -0.58114  SlogP: -1.16612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685818  Sterimol/B1: 3.53661  Sterimol/B2: 3.92532  Sterimol/B3: 5.02794
  Sterimol/B4: 6.25874  Sterimol/L: 13.2885 
 
 Surface and Volume Properties
  Accessible surface: 496.845  Positive charged surface: 342.953  Negative charged surface: 153.892  Volume: 241.875
  Hydrophobic surface: 159.45  Hydrophilic surface: 337.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.