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PUBCHEM-ZINC04531109

 MMsINC code: MMs03129845
Type: Neutral
Formula: C9H14N6O4
SMILES:   O1C2OC(OC2C(O)C(N=[N+]=[N-])C1CN=[N+]=[N-])(C)C
InChI:   InChI=1/C9H14N6O4/c1-9(2)18-7-6(16)5(13-15-11)4(3-12-14-10)17-8(7)19-9/h4-8,16H,3H2,1-2H3/t4-,5+,6-,7-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.249 g/mol  logS: -1.03695  SlogP: 1.2129  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.18412  Sterimol/B1: 2.77112  Sterimol/B2: 4.72663  Sterimol/B3: 4.77956
  Sterimol/B4: 5.31732  Sterimol/L: 11.9967 
 
 Surface and Volume Properties
  Accessible surface: 457.972  Positive charged surface: 240.886  Negative charged surface: 217.087  Volume: 222
  Hydrophobic surface: 179.932  Hydrophilic surface: 278.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.