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PUBCHEM-ZINC02034741

 MMsINC code: MMs02860723
Type: Neutral
Formula: C6H9ClN4
SMILES:   Clc1nc(nc(n1)NCC)C
InChI:   InChI=1/C6H9ClN4/c1-3-8-6-10-4(2)9-5(7)11-6/h3H2,1-2H3,(H,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-39.861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.619 g/mol  logS: -2.50393  SlogP: 1.26522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030456  Sterimol/B1: 2.37462  Sterimol/B2: 2.51311  Sterimol/B3: 2.92025
  Sterimol/B4: 6.23481  Sterimol/L: 11.8831 
 
 Surface and Volume Properties
  Accessible surface: 375.85  Positive charged surface: 221.728  Negative charged surface: 154.122  Volume: 156.5
  Hydrophobic surface: 262.675  Hydrophilic surface: 113.175
 
 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.