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PUBCHEM-ZINC05116496

 MMsINC code: MMs03204229
Type: Neutral
Formula: C8H11N3O3
SMILES:   O1CCCC1n1c(ncc1[N+](=O)[O-])C
InChI:   InChI=1/C8H11N3O3/c1-6-9-5-7(11(12)13)10(6)8-3-2-4-14-8/h5,8H,2-4H2,1H3/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=45.2479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.194 g/mol  logS: -1.55264  SlogP: 1.50422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146848  Sterimol/B1: 2.0817  Sterimol/B2: 2.98691  Sterimol/B3: 3.34394
  Sterimol/B4: 7.0658  Sterimol/L: 9.88297 
 
 Surface and Volume Properties
  Accessible surface: 366.617  Positive charged surface: 239.424  Negative charged surface: 127.193  Volume: 174.125
  Hydrophobic surface: 280.079  Hydrophilic surface: 86.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.