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ASINEX-ZINC01398042

 MMsINC code: MMs00253462
Type: Neutral
Formula: C8H11ClN4O
SMILES:   Clc1nc(nc(N2CCOCC2)c1)N
InChI:   InChI=1/C8H11ClN4O/c9-6-5-7(12-8(10)11-6)13-1-3-14-4-2-13/h5H,1-4H2,(H2,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.656 g/mol  logS: -2.18606  SlogP: 0.5488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660113  Sterimol/B1: 2.49559  Sterimol/B2: 3.47751  Sterimol/B3: 3.69124
  Sterimol/B4: 5.46588  Sterimol/L: 10.8659 
 
 Surface and Volume Properties
  Accessible surface: 396.923  Positive charged surface: 271.8  Negative charged surface: 125.123  Volume: 186.625
  Hydrophobic surface: 260.75  Hydrophilic surface: 136.173
 
 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.