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NCID-ZINC01636585

 MMsINC code: MMs02279898
Type: Neutral
Formula: C16H17Cl2N7O2
SMILES:   Clc1cc(Cl)ccc1C(OC(=O)N(C)C)(Cn1ncnc1)Cn1ncnc1
InChI:   InChI=1/C16H17Cl2N7O2/c1-23(2)15(26)27-16(6-24-10-19-8-21-24,7-25-11-20-9-22-25)13-4-3-12(17)5-14(13)18/h3-5,8-11H,6-7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.265 g/mol  logS: -3.54412  SlogP: 3.3146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234357  Sterimol/B1: 2.17951  Sterimol/B2: 3.98019  Sterimol/B3: 4.27054
  Sterimol/B4: 9.39931  Sterimol/L: 14.5415 
 
 Surface and Volume Properties
  Accessible surface: 559.772  Positive charged surface: 358.987  Negative charged surface: 200.785  Volume: 343.875
  Hydrophobic surface: 467.99  Hydrophilic surface: 91.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.