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PUBCHEM-ZINC05997951

 MMsINC code: MMs03481982
Type: Neutral
Formula: C12H19N3O5
SMILES:   O1C(COC)C(OC)C(OC)C1N1C=CC(=NC1=O)N
InChI:   InChI=1/C12H19N3O5/c1-17-6-7-9(18-2)10(19-3)11(20-7)15-5-4-8(13)14-12(15)16/h4-5,7,9-11H,6H2,1-3H3,(H2,13,14,16)/t7-,9-,10-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.3026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.3 g/mol  logS: -1.10795  SlogP: -0.3058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235302  Sterimol/B1: 2.85575  Sterimol/B2: 3.50067  Sterimol/B3: 6.21272
  Sterimol/B4: 6.98723  Sterimol/L: 13.57 
 
 Surface and Volume Properties
  Accessible surface: 504.984  Positive charged surface: 419.701  Negative charged surface: 85.2828  Volume: 258.875
  Hydrophobic surface: 356.858  Hydrophilic surface: 148.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.