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NCID-ZINC01581344

 MMsINC code: MMs02238738
Type: Neutral
Formula: C6H6ClN5
SMILES:   Clc1nc(N)c2c(n1)n(nc2)C
InChI:   InChI=1/C6H6ClN5/c1-12-5-3(2-9-12)4(8)10-6(7)11-5/h2H,1H3,(H2,8,10,11)

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Potential Energy
Epot(MMFF94)=18.7069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.602 g/mol  logS: -2.59714  SlogP: 0.9581  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0174676  Sterimol/B1: 2.09698  Sterimol/B2: 2.51305  Sterimol/B3: 4.20146
  Sterimol/B4: 5.94232  Sterimol/L: 10.3209 
 
 Surface and Volume Properties
  Accessible surface: 349.191  Positive charged surface: 216.196  Negative charged surface: 127.435  Volume: 150.875
  Hydrophobic surface: 223.249  Hydrophilic surface: 125.942
 
 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.