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ACROSORGANICS-ZINC00156445

 MMsINC code: MMs00005423
Type: Neutral
Formula: C5H3ClN4
SMILES:   Clc1ncnc2[nH]cnc12
InChI:   InChI=1/C5H3ClN4/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H,7,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.7658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.56 g/mol  logS: -2.51749  SlogP: 1.0063  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.73344e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09821  Sterimol/B3: 3.68286
  Sterimol/B4: 4.61964  Sterimol/L: 9.11527 
 
 Surface and Volume Properties
  Accessible surface: 293.825  Positive charged surface: 177.882  Negative charged surface: 115.943  Volume: 122.875
  Hydrophobic surface: 171.007  Hydrophilic surface: 122.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.