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NCID-ZINC01613774

 MMsINC code: MMs02263813
Type: Neutral
Formula: C11H11Cl3N6O
SMILES:   Clc1cc(Cl)c(Cl)cc1NC(=O)CCc1nnc(n1N)N
InChI:   InChI=1/C11H11Cl3N6O/c12-5-3-7(14)8(4-6(5)13)17-10(21)2-1-9-18-19-11(15)20(9)16/h3-4H,1-2,16H2,(H2,15,19)(H,17,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.609 g/mol  logS: -4.234  SlogP: 2.10557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392237  Sterimol/B1: 3.198  Sterimol/B2: 3.52003  Sterimol/B3: 3.92259
  Sterimol/B4: 6.00165  Sterimol/L: 17.7771 
 
 Surface and Volume Properties
  Accessible surface: 547.626  Positive charged surface: 245.004  Negative charged surface: 302.622  Volume: 272
  Hydrophobic surface: 336.193  Hydrophilic surface: 211.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.