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NCID-ZINC01685073

 MMsINC code: MMs02318317
Type: Neutral
Formula: C7H8ClN5
SMILES:   ClCCn1ncc2c1ncnc2N
InChI:   InChI=1/C7H8ClN5/c8-1-2-13-7-5(3-12-13)6(9)10-4-11-7/h3-4H,1-2H2,(H2,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.9283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.629 g/mol  logS: -2.02639  SlogP: 0.9137  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0593735  Sterimol/B1: 2.34827  Sterimol/B2: 2.55578  Sterimol/B3: 2.93949
  Sterimol/B4: 6.59073  Sterimol/L: 12.6131 
 
 Surface and Volume Properties
  Accessible surface: 376.677  Positive charged surface: 248.261  Negative charged surface: 122.581  Volume: 168.25
  Hydrophobic surface: 157.349  Hydrophilic surface: 219.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.