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PUBCHEM-ZINC05615450

 MMsINC code: MMs03325312
Type: Neutral
Formula: C10H13N9O2
SMILES:   OC1C(N=[N+]=[N-])C(CC1n1nnc2c1ncnc2N)CO
InChI:   InChI=1/C10H13N9O2/c11-9-7-10(14-3-13-9)19(18-16-7)5-1-4(2-20)6(8(5)21)15-17-12/h3-6,8,20-21H,1-2H2,(H2,11,13,14)/t4-,5-,6-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.2854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.275 g/mol  logS: -0.93815  SlogP: -0.5079  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.106529  Sterimol/B1: 2.32495  Sterimol/B2: 4.808  Sterimol/B3: 4.86451
  Sterimol/B4: 5.74133  Sterimol/L: 13.7922 
 
 Surface and Volume Properties
  Accessible surface: 488.27  Positive charged surface: 313.592  Negative charged surface: 174.679  Volume: 243.25
  Hydrophobic surface: 148.998  Hydrophilic surface: 339.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.