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PUBCHEM-ZINC02013831

 MMsINC code: MMs02850752
Type: Neutral
Formula: C11H15N3O5
SMILES:   o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)C(CCO)CC
InChI:   InChI=1/C11H15N3O5/c1-2-8(5-6-15)11(16)13-12-7-9-3-4-10(19-9)14(17)18/h3-4,7-8,15H,2,5-6H2,1H3,(H,13,16)/b12-7+/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=85.5435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.257 g/mol  logS: -3.22145  SlogP: 1.0465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649573  Sterimol/B1: 2.54567  Sterimol/B2: 3.53185  Sterimol/B3: 5.1912
  Sterimol/B4: 5.26907  Sterimol/L: 17.1216 
 
 Surface and Volume Properties
  Accessible surface: 518.015  Positive charged surface: 295.172  Negative charged surface: 222.843  Volume: 237.625
  Hydrophobic surface: 256.457  Hydrophilic surface: 261.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.