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MAYBRIDGE-ZINC02157626

 MMsINC code: MMs02159064
Type: Neutral
Formula: C11H9ClN4O2
SMILES:   Clc1cc(Oc2ncc(N\C=N\O)cc2)cnc1
InChI:   InChI=1/C11H9ClN4O2/c12-8-3-10(6-13-4-8)18-11-2-1-9(5-14-11)15-7-16-17/h1-7,17H,(H,15,16)

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Potential Energy
Epot(MMFF94)=86.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.672 g/mol  logS: -1.61045  SlogP: 2.7517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705119  Sterimol/B1: 2.66621  Sterimol/B2: 3.22356  Sterimol/B3: 4.30488
  Sterimol/B4: 5.1382  Sterimol/L: 14.7851 
 
 Surface and Volume Properties
  Accessible surface: 472.473  Positive charged surface: 301.324  Negative charged surface: 171.149  Volume: 224.875
  Hydrophobic surface: 330.936  Hydrophilic surface: 141.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.