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NCID-ZINC05105434

 MMsINC code: MMs02441742
Type: Neutral
Formula: C6H13N3O5
SMILES:   O1CC(O)C(O)C(O)C1NNC(=O)N
InChI:   InChI=1/C6H13N3O5/c7-6(13)9-8-5-4(12)3(11)2(10)1-14-5/h2-5,8,10-12H,1H2,(H3,7,9,13)/t2-,3+,4+,5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.186 g/mol  logS: 1.0278  SlogP: -3.4017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892004  Sterimol/B1: 2.17938  Sterimol/B2: 2.45995  Sterimol/B3: 3.53092
  Sterimol/B4: 5.18333  Sterimol/L: 12.2142 
 
 Surface and Volume Properties
  Accessible surface: 384.459  Positive charged surface: 274.536  Negative charged surface: 109.923  Volume: 171
  Hydrophobic surface: 103.453  Hydrophilic surface: 281.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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.