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NCID-ZINC01608686

 MMsINC code: MMs02260111
Type: Neutral
Formula: C6H7ClN6
SMILES:   Clc1nc(nc2n(nnc12)CC)N
InChI:   InChI=1/C6H7ClN6/c1-2-13-5-3(11-12-13)4(7)9-6(8)10-5/h2H2,1H3,(H2,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.67409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.617 g/mol  logS: -2.41341  SlogP: 0.7432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691506  Sterimol/B1: 2.076  Sterimol/B2: 3.40627  Sterimol/B3: 3.44028
  Sterimol/B4: 5.69297  Sterimol/L: 10.3664 
 
 Surface and Volume Properties
  Accessible surface: 370.165  Positive charged surface: 199.275  Negative charged surface: 170.89  Volume: 161.75
  Hydrophobic surface: 179.736  Hydrophilic surface: 190.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.