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NCID-ZINC04777693

 MMsINC code: MMs02404909
Type: Neutral
Formula: C12H19N5O5
SMILES:   OC(C(O)C(O)CO)C(O)CN1C=Nc2n(ncc2C1=N)C
InChI:   InChI=1/C12H19N5O5/c1-16-12-6(2-15-16)11(13)17(5-14-12)3-7(19)9(21)10(22)8(20)4-18/h2,5,7-10,13,18-22H,3-4H2,1H3/b13-11-/t7-,8-,9+,10-/m1/s1

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Potential Energy
Epot(MMFF94)=102.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.314 g/mol  logS: 0.18889  SlogP: -2.48403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111626  Sterimol/B1: 3.02297  Sterimol/B2: 3.95312  Sterimol/B3: 4.49309
  Sterimol/B4: 5.73416  Sterimol/L: 16.6729 
 
 Surface and Volume Properties
  Accessible surface: 536.099  Positive charged surface: 393.611  Negative charged surface: 142.487  Volume: 276.5
  Hydrophobic surface: 257.679  Hydrophilic surface: 278.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.