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PUBCHEM-ZINC06521331

 MMsINC code: MMs03779729
Type: Neutral
Formula: C10H15N3O5
SMILES:   O1C(CO)C(NO)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C10H15N3O5/c1-5-3-13(10(16)11-9(5)15)8-2-6(12-17)7(4-14)18-8/h3,6-8,12,14,17H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.246 g/mol  logS: 0.0098  SlogP: -1.1033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104153  Sterimol/B1: 2.55379  Sterimol/B2: 3.86965  Sterimol/B3: 3.96868
  Sterimol/B4: 5.49199  Sterimol/L: 12.7031 
 
 Surface and Volume Properties
  Accessible surface: 458.225  Positive charged surface: 305.777  Negative charged surface: 152.448  Volume: 222.125
  Hydrophobic surface: 213.345  Hydrophilic surface: 244.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.