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NCID-ZINC05189227

 MMsINC code: MMs02447196
Type: Neutral
Formula: C11H15N5O4
SMILES:   O1C(CO)C(O)C(OC)C1Nc1ncnc2[nH]cnc12
InChI:   InChI=1/C11H15N5O4/c1-19-8-7(18)5(2-17)20-11(8)16-10-6-9(13-3-12-6)14-4-15-10/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14,15,16)/t5-,7+,8+,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.272 g/mol  logS: -1.48943  SlogP: -1.1421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123634  Sterimol/B1: 2.24028  Sterimol/B2: 3.41836  Sterimol/B3: 4.14387
  Sterimol/B4: 7.39788  Sterimol/L: 13.7472 
 
 Surface and Volume Properties
  Accessible surface: 492.78  Positive charged surface: 409.406  Negative charged surface: 83.3736  Volume: 240.25
  Hydrophobic surface: 266.473  Hydrophilic surface: 226.307
 
 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.