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TOSLAB-ZINC01409349

 MMsINC code: MMs03948271
Type: Neutral
Formula: C4H2ClN5
SMILES:   Clc1nnnc2[nH]cnc12
InChI:   InChI=1/C4H2ClN5/c5-3-2-4(7-1-6-2)9-10-8-3/h1H,(H,6,7,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.4138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.548 g/mol  logS: -1.86957  SlogP: 0.4013  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.28395e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09891  Sterimol/B3: 3.53749
  Sterimol/B4: 4.39192  Sterimol/L: 8.8277 
 
 Surface and Volume Properties
  Accessible surface: 285.419  Positive charged surface: 123.224  Negative charged surface: 132.514  Volume: 116.5
  Hydrophobic surface: 177.022  Hydrophilic surface: 108.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.