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AURORAFEINCHEMIE-ZINC06665948

 MMsINC code: MMs00478253
Type: Neutral
Formula: C12H11ClN4
SMILES:   Clc1nnc(-c2ccccc2)c(N\N=C\C)c1
InChI:   InChI=1/C12H11ClN4/c1-2-14-15-10-8-11(13)16-17-12(10)9-6-4-3-5-7-9/h2-8H,1H3,(H,15,16)/b14-2+

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Potential Energy
Epot(MMFF94)=86.9673 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: 0.0579411  Sterimol/B1: 2.50632  Sterimol/B2: 2.55893  Sterimol/B3: 3.34629
  Sterimol/B4: 8.78778  Sterimol/L: 12.5324 
 
 Surface and Volume Properties
  Accessible surface: 471.656  Positive charged surface: 232.839  Negative charged surface: 235.515  Volume: 228.5
  Hydrophobic surface: 390.007  Hydrophilic surface: 81.649
 
 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.