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NCID-ZINC05340653

 MMsINC code: MMs02453164
Type: Neutral
Formula: C12H15N7O4
SMILES:   O1C(CO)C(O)C(O)C1N1C=C(C=2C1=N/C(/NC=2N)=N\N)C#N
InChI:   InChI=1/C12H15N7O4/c13-1-4-2-19(11-8(22)7(21)5(3-20)23-11)10-6(4)9(14)16-12(17-10)18-15/h2,5,7-8,11,20-22H,3,15H2,(H3,14,16,17,18)/t5-,7+,8+,11-/m0/s1

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Potential Energy
Epot(MMFF94)=131.765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.297 g/mol  logS: -1.01119  SlogP: -3.44982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731403  Sterimol/B1: 2.80946  Sterimol/B2: 3.61165  Sterimol/B3: 4.05816
  Sterimol/B4: 8.73273  Sterimol/L: 12.7133 
 
 Surface and Volume Properties
  Accessible surface: 518.818  Positive charged surface: 371.14  Negative charged surface: 147.678  Volume: 267.375
  Hydrophobic surface: 142.757  Hydrophilic surface: 376.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.