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ASINEX-ZINC00289546

 MMsINC code: MMs00110064
Type: Neutral
Formula: C8H11N3O4
SMILES:   O(C(=O)Cn1c(ncc1[N+](=O)[O-])C)CC
InChI:   InChI=1/C8H11N3O4/c1-3-15-8(12)5-10-6(2)9-4-7(10)11(13)14/h4H,3,5H2,1-2H3

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Potential Energy
Epot(MMFF94)=22.1296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.193 g/mol  logS: -1.71227  SlogP: 0.92922  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0843553  Sterimol/B1: 2.97917  Sterimol/B2: 3.09703  Sterimol/B3: 4.64974
  Sterimol/B4: 5.17199  Sterimol/L: 12.4514 
 
 Surface and Volume Properties
  Accessible surface: 412.616  Positive charged surface: 247.792  Negative charged surface: 164.823  Volume: 187
  Hydrophobic surface: 270.664  Hydrophilic surface: 141.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.