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PUBCHEM-ZINC02583509

 MMsINC code: MMs02904398
Type: Neutral
Formula: C5H6ClN3
SMILES:   Clc1nc(N)c(cn1)C
InChI:   InChI=1/C5H6ClN3/c1-3-2-8-5(6)9-4(3)7/h2H,1H3,(H2,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.3896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.577 g/mol  logS: -1.81638  SlogP: 1.02062  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0326535  Sterimol/B1: 2.10166  Sterimol/B2: 2.5121  Sterimol/B3: 3.30977
  Sterimol/B4: 4.84575  Sterimol/L: 9.8783 
 
 Surface and Volume Properties
  Accessible surface: 303.021  Positive charged surface: 163.98  Negative charged surface: 139.041  Volume: 122.375
  Hydrophobic surface: 196.484  Hydrophilic surface: 106.537
 
 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.