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PUBCHEM-ZINC05196699

 MMsINC code: MMs03223102
Type: Neutral
Formula: C11H15ClN4O
SMILES:   ClCCn1c2ncnc(OCCCC)c2nc1
InChI:   InChI=1/C11H15ClN4O/c1-2-3-6-17-11-9-10(13-7-14-11)16(5-4-12)8-15-9/h7-8H,2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.3212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.721 g/mol  logS: -3.53707  SlogP: 2.5104  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0285622  Sterimol/B1: 2.75198  Sterimol/B2: 2.82463  Sterimol/B3: 3.64241
  Sterimol/B4: 5.43065  Sterimol/L: 17.6916 
 
 Surface and Volume Properties
  Accessible surface: 497.112  Positive charged surface: 355.188  Negative charged surface: 141.924  Volume: 237.5
  Hydrophobic surface: 311.873  Hydrophilic surface: 185.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.