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PUBCHEM-ZINC04789472

MMsINC code: MMs03171613

Type: Neutral
Formula: C9H15N3O5
SMILES:   O1C2OC(OC2C(O)C(O)C1CN=[N+]=[N-])(C)C
InChI:   InChI=1/C9H15N3O5/c1-9(2)16-7-6(14)5(13)4(3-11-12-10)15-8(7)17-9/h4-8,13-14H,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)=80.8928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.235 g/mol  logS: -0.66829  SlogP: -0.1051  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.169465  Sterimol/B1: 2.29548  Sterimol/B2: 4.64306  Sterimol/B3: 4.76111
  Sterimol/B4: 5.41001  Sterimol/L: 11.7573 
 
 Surface and Volume Properties
  Accessible surface: 438.257  Positive charged surface: 264.15  Negative charged surface: 174.107  Volume: 208.625
  Hydrophobic surface: 192.486  Hydrophilic surface: 245.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.