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NCID-ZINC05566476

MMsINC code: MMs02475453

Type: Neutral
Formula: C6H11N3O5
SMILES:   OC1C(N=[N+]=[N-])C(O)C(O)C(O)C1O
InChI:   InChI=1/C6H11N3O5/c7-9-8-1-2(10)4(12)6(14)5(13)3(1)11/h1-6,10-14H/t1-,2-,3-,4-,5+,6+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=73.6602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.17 g/mol  logS: 1.1072  SlogP: -2.5166  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.387132  Sterimol/B1: 3.47137  Sterimol/B2: 4.04269  Sterimol/B3: 4.38931
  Sterimol/B4: 4.51739  Sterimol/L: 9.75113 
 
 Surface and Volume Properties
  Accessible surface: 356.068  Positive charged surface: 212.161  Negative charged surface: 143.907  Volume: 162.75
  Hydrophobic surface: 77.8922  Hydrophilic surface: 278.1758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.