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PUBCHEM-ZINC05851136

 MMsINC code: MMs03416805
Type: Neutral
Formula: C7H15N3O4
SMILES:   OC1C(O)C(O)C2N(NNC2)C1CO
InChI:   InChI=1/C7H15N3O4/c11-2-4-6(13)7(14)5(12)3-1-8-9-10(3)4/h3-9,11-14H,1-2H2/t3-,4-,5+,6-,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.214 g/mol  logS: 1.58377  SlogP: -3.863  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.36517  Sterimol/B1: 2.87425  Sterimol/B2: 3.04879  Sterimol/B3: 4.05323
  Sterimol/B4: 6.08102  Sterimol/L: 9.17237 
 
 Surface and Volume Properties
  Accessible surface: 362.366  Positive charged surface: 299.112  Negative charged surface: 63.2538  Volume: 175.375
  Hydrophobic surface: 140.84  Hydrophilic surface: 221.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.