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NCID-ZINC01101989

 MMsINC code: MMs02218411
Type: Neutral
Formula: C4H4ClN3
SMILES:   Clc1nccnc1N
InChI:   InChI=1/C4H4ClN3/c5-3-4(6)8-2-1-7-3/h1-2H,(H2,6,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3081 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: 2.40789e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09884  Sterimol/B3: 2.24941
  Sterimol/B4: 5.22101  Sterimol/L: 8.43989 
 
 Surface and Volume Properties
  Accessible surface: 268.801  Positive charged surface: 163.7  Negative charged surface: 105.101  Volume: 105.625
  Hydrophobic surface: 163.917  Hydrophilic surface: 104.884
 
 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.