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NCID-ZINC05813221

 MMsINC code: MMs02502027
Type: Neutral
Formula: C13H11ClN4
SMILES:   Cl\C(=N\Nc1ccccc1)\N=Nc1ccccc1
InChI:   InChI=1/C13H11ClN4/c14-13(17-15-11-7-3-1-4-8-11)18-16-12-9-5-2-6-10-12/h1-10,15H/b17-13-,18-16+

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Potential Energy
Epot(MMFF94)=78.6463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.712 g/mol  logS: -4.27829  SlogP: 4.3922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00108771  Sterimol/B1: 2.15472  Sterimol/B2: 2.33528  Sterimol/B3: 3.51233
  Sterimol/B4: 6.57868  Sterimol/L: 16.1488 
 
 Surface and Volume Properties
  Accessible surface: 505.934  Positive charged surface: 226.491  Negative charged surface: 279.443  Volume: 242.5
  Hydrophobic surface: 399.435  Hydrophilic surface: 106.499
 
 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.