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ACROSORGANICS-ZINC03874753

 MMsINC code: MMs00016220
Type: Neutral
Formula: C5H9N3O4
SMILES:   OC(=O)C1N([N+]([O-])=NO)CCC1
InChI:   InChI=1/C5H9N3O4/c9-5(10)4-2-1-3-7(4)8(12)6-11/h4,11H,1-3H2,(H,9,10)/b8-6-/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=63.8418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.144 g/mol  logS: -0.00479  SlogP: -0.1979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130493  Sterimol/B1: 2.23076  Sterimol/B2: 2.90452  Sterimol/B3: 3.18225
  Sterimol/B4: 6.59717  Sterimol/L: 10.2266 
 
 Surface and Volume Properties
  Accessible surface: 348.182  Positive charged surface: 212.769  Negative charged surface: 135.413  Volume: 144.875
  Hydrophobic surface: 151.299  Hydrophilic surface: 196.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs00016221
ACROSORGANICS-ZINC03874753