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NCID-ZINC01646324

 MMsINC code: MMs02286959
Type: Neutral
Formula: C6H7ClN4
SMILES:   ClCCn1ncc(C#N)c1N
InChI:   InChI=1/C6H7ClN4/c7-1-2-11-6(9)5(3-8)4-10-11/h4H,1-2,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.6027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.603 g/mol  logS: -0.86328  SlogP: 0.842184  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0921756  Sterimol/B1: 2.30376  Sterimol/B2: 2.68551  Sterimol/B3: 2.85278
  Sterimol/B4: 5.3996  Sterimol/L: 12.3693 
 
 Surface and Volume Properties
  Accessible surface: 351.576  Positive charged surface: 193.997  Negative charged surface: 157.579  Volume: 149.75
  Hydrophobic surface: 136.127  Hydrophilic surface: 215.449
 
 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.