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NCID-ZINC05351882

 MMsINC code: MMs02454117
Type: Ionized
Formula: C12H19N6O9-
SMILES:   O1C(OC2OC(CN=[N+]=[N-])C(O)C(O)C2O)(CO)C([O-])C(O)C1CN=[N+]=
[N-]
InChI:   InChI=1/C12H19N6O9/c13-17-15-1-4-6(20)8(22)9(23)11(25-4)27-12(3-19)10(24)7(21)5(26-12)2-16-18-14/h4-11,19-23H,1-3H2/q-1/t4-,5+,6-,7-,8+,9+,10-,11+,12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.317 g/mol  logS: 0.55865  SlogP: -2.3214  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.325196  Sterimol/B1: 4.54427  Sterimol/B2: 4.72793  Sterimol/B3: 5.21286
  Sterimol/B4: 6.61151  Sterimol/L: 12.3466 
 
 Surface and Volume Properties
  Accessible surface: 524.59  Positive charged surface: 298.202  Negative charged surface: 226.388  Volume: 309.375
  Hydrophobic surface: 221.773  Hydrophilic surface: 302.817
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 12  Acid groups: 1  Basic groups: 0
  Chiral centers: 9
 
 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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Parent related molecule:


MMs02454116
NCID-ZINC05351882