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PUBCHEM-ZINC04876741

 MMsINC code: MMs03180821
Type: Neutral
Formula: C15H11ClN4
SMILES:   Clc1ccc(N=Nc2cn[nH]c2-c2ccccc2)cc1
InChI:   InChI=1/C15H11ClN4/c16-12-6-8-13(9-7-12)18-19-14-10-17-20-15(14)11-4-2-1-3-5-11/h1-10H,(H,17,20)/b19-18+

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Potential Energy
Epot(MMFF94)=64.0008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.734 g/mol  logS: -4.84319  SlogP: 5.1455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328535  Sterimol/B1: 2.47814  Sterimol/B2: 2.92021  Sterimol/B3: 2.99563
  Sterimol/B4: 8.06929  Sterimol/L: 14.6714 
 
 Surface and Volume Properties
  Accessible surface: 516.325  Positive charged surface: 256.809  Negative charged surface: 259.516  Volume: 262.25
  Hydrophobic surface: 455.28  Hydrophilic surface: 61.045
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.