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NCID-ZINC04984102

 MMsINC code: MMs02424130
Type: Neutral
Formula: C13H16N8O3
SMILES:   O1C(C2OC(OC2C1n1c2ncnc(N)c2nc1)(C)C)CN=[N+]=[N-]
InChI:   InChI=1/C13H16N8O3/c1-13(2)23-8-6(3-19-20-15)22-12(9(8)24-13)21-5-18-7-10(14)16-4-17-11(7)21/h4-6,8-9,12H,3H2,1-2H3,(H2,14,16,17)/t6-,8+,9+,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.324 g/mol  logS: -2.88092  SlogP: 1.2318  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.215378  Sterimol/B1: 2.17043  Sterimol/B2: 3.65835  Sterimol/B3: 6.01307
  Sterimol/B4: 7.54405  Sterimol/L: 13.4477 
 
 Surface and Volume Properties
  Accessible surface: 536.529  Positive charged surface: 360.722  Negative charged surface: 175.807  Volume: 286.125
  Hydrophobic surface: 235.079  Hydrophilic surface: 301.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.