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PUBCHEM-ZINC06091824

 MMsINC code: MMs03537886
Type: Neutral
Formula: C18H20Cl2N4O2
SMILES:   Clc1cc(ccc1OCCCCOc1ccc(cc1Cl)C(N)=N)C(N)=N
InChI:   InChI=1/C18H20Cl2N4O2/c19-13-9-11(17(21)22)3-5-15(13)25-7-1-2-8-26-16-6-4-12(18(23)24)10-14(16)20/h3-6,9-10H,1-2,7-8H2,(H3,21,22)(H3,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.29 g/mol  logS: -6.05786  SlogP: 3.79954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00388302  Sterimol/B1: 2.37505  Sterimol/B2: 2.3758  Sterimol/B3: 4.23275
  Sterimol/B4: 6.42325  Sterimol/L: 23.0414 
 
 Surface and Volume Properties
  Accessible surface: 666.106  Positive charged surface: 356.388  Negative charged surface: 309.718  Volume: 358
  Hydrophobic surface: 441.386  Hydrophilic surface: 224.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03537887
PUBCHEM-ZINC06091824