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PUBCHEM-ZINC01729405

 MMsINC code: MMs02819361
Type: Neutral
Formula: C11H14N4O5
SMILES:   O1C(C(O)C(O)C1CO)c1n(nc2c1NC=NC2=O)C
InChI:   InChI=1/C11H14N4O5/c1-15-7(5-6(14-15)11(19)13-3-12-5)10-9(18)8(17)4(2-16)20-10/h3-4,8-10,16-18H,2H2,1H3,(H,12,13,19)/t4-,8+,9+,10-/m0/s1

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Potential Energy
Epot(MMFF94)=98.4898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.256 g/mol  logS: -0.38104  SlogP: -1.3772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168022  Sterimol/B1: 1.99308  Sterimol/B2: 2.57666  Sterimol/B3: 4.63973
  Sterimol/B4: 8.16166  Sterimol/L: 12.4159 
 
 Surface and Volume Properties
  Accessible surface: 460.841  Positive charged surface: 333.238  Negative charged surface: 127.603  Volume: 235.125
  Hydrophobic surface: 183.771  Hydrophilic surface: 277.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.