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PUBCHEM-ZINC05698483

 MMsINC code: MMs03352092
Type: Neutral
Formula: C14H11ClN4
SMILES:   Cl\C(\n1nc2c(n1)cccc2)=N/c1ccc(cc1)C
InChI:   InChI=1/C14H11ClN4/c1-10-6-8-11(9-7-10)16-14(15)19-17-12-4-2-3-5-13(12)18-19/h2-9H,1H3/b16-14+

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Potential Energy
Epot(MMFF94)=106.511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.723 g/mol  logS: -4.65177  SlogP: 3.51432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160285  Sterimol/B1: 2.71529  Sterimol/B2: 2.75057  Sterimol/B3: 3.88708
  Sterimol/B4: 4.0054  Sterimol/L: 16.648 
 
 Surface and Volume Properties
  Accessible surface: 497.518  Positive charged surface: 246.542  Negative charged surface: 250.976  Volume: 247.125
  Hydrophobic surface: 377.793  Hydrophilic surface: 119.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.