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IBS-ZINC03946786

 MMsINC code: MMs01872448
Type: Neutral
Formula: C11H10ClN5O
SMILES:   Clc1ccc(cc1)\C=N\NC1=NC(=O)NN=C1C
InChI:   InChI=1/C11H10ClN5O/c1-7-10(14-11(18)17-15-7)16-13-6-8-2-4-9(12)5-3-8/h2-6H,1H3,(H2,14,16,17,18)/b13-6+

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Potential Energy
Epot(MMFF94)=82.8258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.688 g/mol  logS: -3.52208  SlogP: 1.7611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0041932  Sterimol/B1: 1.97872  Sterimol/B2: 2.1028  Sterimol/B3: 2.51194
  Sterimol/B4: 7.07465  Sterimol/L: 15.2169 
 
 Surface and Volume Properties
  Accessible surface: 477.006  Positive charged surface: 241.318  Negative charged surface: 235.688  Volume: 229.5
  Hydrophobic surface: 304.919  Hydrophilic surface: 172.087
 
 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.