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OAKWOOD-ZINC01101988

 MMsINC code: MMs02543127
Type: Neutral
Formula: C4H4ClN3
SMILES:   Clc1nc(N)cnc1
InChI:   InChI=1/C4H4ClN3/c5-3-1-7-2-4(6)8-3/h1-2H,(H2,6,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.3892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.55 g/mol  logS: 0.05371  SlogP: 0.7122  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.33443e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09875  Sterimol/B3: 2.24164
  Sterimol/B4: 5.16829  Sterimol/L: 8.85085 
 
 Surface and Volume Properties
  Accessible surface: 272.909  Positive charged surface: 161.434  Negative charged surface: 111.475  Volume: 106.875
  Hydrophobic surface: 159.806  Hydrophilic surface: 113.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.