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NCID-ZINC01680547

 MMsINC code: MMs02314733
Type: Neutral
Formula: C22H21Cl2N7
SMILES:   ClCCN(CCCl)c1ccc(cc1)-c1nc2c(nc(nc2N)-c2ccccc2)nc1N
InChI:   InChI=1/C22H21Cl2N7/c23-10-12-31(13-11-24)16-8-6-14(7-9-16)17-19(25)29-22-18(27-17)20(26)28-21(30-22)15-4-2-1-3-5-15/h1-9H,10-13H2,(H4,25,26,28,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.365 g/mol  logS: -7.42709  SlogP: 4.2022  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0396165  Sterimol/B1: 4.47493  Sterimol/B2: 4.56365  Sterimol/B3: 4.84813
  Sterimol/B4: 5.04539  Sterimol/L: 21.2342 
 
 Surface and Volume Properties
  Accessible surface: 722.015  Positive charged surface: 396.365  Negative charged surface: 316.335  Volume: 409
  Hydrophobic surface: 379.109  Hydrophilic surface: 342.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.