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SINTONIX-ZINC04198795

 MMsINC code: MMs03932433
Type: Neutral
Formula: C6H4ClN3
SMILES:   Clc1nc2[nH]ccc2cn1
InChI:   InChI=1/C6H4ClN3/c7-6-9-3-4-1-2-8-5(4)10-6/h1-3H,(H,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.6557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.572 g/mol  logS: -3.15073  SlogP: 1.6113  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.46328e-07  Sterimol/B1: 2.09721  Sterimol/B2: 2.0985  Sterimol/B3: 3.10082
  Sterimol/B4: 4.45286  Sterimol/L: 10.6563 
 
 Surface and Volume Properties
  Accessible surface: 309.311  Positive charged surface: 148.897  Negative charged surface: 155.401  Volume: 129.125
  Hydrophobic surface: 212.823  Hydrophilic surface: 96.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.