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IBS-ZINC00000711

 MMsINC code: MMs01728223
Type: Neutral
Formula: C7H11N3O3
SMILES:   OC(Cn1c(ncc1[N+](=O)[O-])C)C
InChI:   InChI=1/C7H11N3O3/c1-5(11)4-9-6(2)8-3-7(9)10(12)13/h3,5,11H,4H2,1-2H3/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=24.421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.183 g/mol  logS: -1.10156  SlogP: 0.74692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153785  Sterimol/B1: 2.19032  Sterimol/B2: 2.62868  Sterimol/B3: 3.45302
  Sterimol/B4: 7.59521  Sterimol/L: 10.3229 
 
 Surface and Volume Properties
  Accessible surface: 363.494  Positive charged surface: 222.031  Negative charged surface: 141.463  Volume: 167.375
  Hydrophobic surface: 218.923  Hydrophilic surface: 144.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.