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NCID-ZINC01679757

 MMsINC code: MMs02314288
Type: Neutral
Formula: C6H8ClN3
SMILES:   Clc1nc(NC)c(cn1)C
InChI:   InChI=1/C6H8ClN3/c1-4-3-9-6(7)10-5(4)8-2/h3H,1-2H3,(H,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.70971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.604 g/mol  logS: -1.89196  SlogP: 1.48012  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0475972  Sterimol/B1: 2.00164  Sterimol/B2: 2.37892  Sterimol/B3: 2.51205
  Sterimol/B4: 7.87401  Sterimol/L: 9.49597 
 
 Surface and Volume Properties
  Accessible surface: 336.643  Positive charged surface: 214.802  Negative charged surface: 121.841  Volume: 144
  Hydrophobic surface: 283.133  Hydrophilic surface: 53.51
 
 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.