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PUBCHEM-ZINC05117041

 MMsINC code: MMs03204663
Type: Neutral
Formula: C11H14N4O5
SMILES:   O1C(CO)C(O)C(O)C1n1c2c(cc1)C(=NNC2=O)N
InChI:   InChI=1/C11H14N4O5/c12-9-4-1-2-15(6(4)10(19)14-13-9)11-8(18)7(17)5(3-16)20-11/h1-2,5,7-8,11,16-18H,3H2,(H2,12,13)(H,14,19)/t5-,7-,8-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=96.9326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.256 g/mol  logS: -0.1934  SlogP: -2.4412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059164  Sterimol/B1: 2.42761  Sterimol/B2: 2.90603  Sterimol/B3: 3.19262
  Sterimol/B4: 6.07255  Sterimol/L: 13.7957 
 
 Surface and Volume Properties
  Accessible surface: 466.963  Positive charged surface: 318.217  Negative charged surface: 148.746  Volume: 233.875
  Hydrophobic surface: 144.561  Hydrophilic surface: 322.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.