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AURORAFEINCHEMIE-ZINC06666425

 MMsINC code: MMs00478796
Type: Neutral
Formula: C12H11ClN4
SMILES:   Clc1cc(nnc1-c1ccccc1)N\N=C\C
InChI:   InChI=1/C12H11ClN4/c1-2-14-15-11-8-10(13)12(17-16-11)9-6-4-3-5-7-9/h2-8H,1H3,(H,15,16)/b14-2+

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Potential Energy
Epot(MMFF94)=93.0444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.701 g/mol  logS: -3.42178  SlogP: 3.2146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153087  Sterimol/B1: 2.4863  Sterimol/B2: 2.96669  Sterimol/B3: 2.98586
  Sterimol/B4: 5.95042  Sterimol/L: 16.301 
 
 Surface and Volume Properties
  Accessible surface: 471.061  Positive charged surface: 248.81  Negative charged surface: 218.778  Volume: 227.25
  Hydrophobic surface: 371.646  Hydrophilic surface: 99.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.