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NCID-ZINC01718410

 MMsINC code: MMs02343779
Type: Neutral
Formula: C6H7ClN6
SMILES:   Clc1nc(NN)c2c(n1)n(nc2)C
InChI:   InChI=1/C6H7ClN6/c1-13-5-3(2-9-13)4(12-8)10-6(7)11-5/h2H,8H2,1H3,(H,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.617 g/mol  logS: -2.57707  SlogP: 0.6615  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0157891  Sterimol/B1: 2.21113  Sterimol/B2: 2.51961  Sterimol/B3: 4.1541
  Sterimol/B4: 5.99338  Sterimol/L: 11.4181 
 
 Surface and Volume Properties
  Accessible surface: 374.427  Positive charged surface: 236.146  Negative charged surface: 132.721  Volume: 161
  Hydrophobic surface: 223.249  Hydrophilic surface: 151.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.