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PUBCHEM-ZINC05114002

 MMsINC code: MMs03202068
Type: Neutral
Formula: C10H12N4O6
SMILES:   O1C(C(O)C(O)C1CO)c1[nH]nc2c1OC(=NC2=O)N
InChI:   InChI=1/C10H12N4O6/c11-10-12-9(18)4-7(20-10)3(13-14-4)8-6(17)5(16)2(1-15)19-8/h2,5-6,8,15-17H,1H2,(H,13,14)(H2,11,12,18)/t2-,5-,6-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=79.8082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.228 g/mol  logS: -1.09377  SlogP: -2.4935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679482  Sterimol/B1: 2.95388  Sterimol/B2: 3.48137  Sterimol/B3: 3.83453
  Sterimol/B4: 4.84046  Sterimol/L: 13.4787 
 
 Surface and Volume Properties
  Accessible surface: 463.38  Positive charged surface: 318.055  Negative charged surface: 145.325  Volume: 223.625
  Hydrophobic surface: 102.205  Hydrophilic surface: 361.175
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.