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IBS-ZINC04729004

 MMsINC code: MMs01889813
Type: Neutral
Formula: C9H11N3O3
SMILES:   Oc1ccccc1\N=C(\NC(OC)=O)/N
InChI:   InChI=1/C9H11N3O3/c1-15-9(14)12-8(10)11-6-4-2-3-5-7(6)13/h2-5,13H,1H3,(H3,10,11,12,14)

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Potential Energy
Epot(MMFF94)=8.67476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.205 g/mol  logS: -1.73113  SlogP: 0.6944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989988  Sterimol/B1: 2.55733  Sterimol/B2: 2.67283  Sterimol/B3: 3.96334
  Sterimol/B4: 5.80993  Sterimol/L: 12.0348 
 
 Surface and Volume Properties
  Accessible surface: 418.608  Positive charged surface: 289.882  Negative charged surface: 128.726  Volume: 189.25
  Hydrophobic surface: 248.431  Hydrophilic surface: 170.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.