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PUBCHEM-ZINC05116493

 MMsINC code: MMs03204226
Type: Neutral
Formula: C7H11N3O4
SMILES:   OC(Cn1c(ncc1[N+](=O)[O-])C)CO
InChI:   InChI=1/C7H11N3O4/c1-5-8-2-7(10(13)14)9(5)3-6(12)4-11/h2,6,11-12H,3-4H2,1H3/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=35.5097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.182 g/mol  logS: -0.57181  SlogP: -0.28068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106569  Sterimol/B1: 2.14816  Sterimol/B2: 2.86292  Sterimol/B3: 2.89448
  Sterimol/B4: 7.71009  Sterimol/L: 11.2538 
 
 Surface and Volume Properties
  Accessible surface: 374.733  Positive charged surface: 230.73  Negative charged surface: 144.003  Volume: 172.625
  Hydrophobic surface: 209.215  Hydrophilic surface: 165.518
 
 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.