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APOLLO-ZINC02380491

 MMsINC code: MMs00051574
Type: Neutral
Formula: C7H7Cl3N4O
SMILES:   ClC(NC(=O)Nc1n(ncc1)C)=C(Cl)Cl
InChI:   InChI=1/C7H7Cl3N4O/c1-14-4(2-3-11-14)12-7(15)13-6(10)5(8)9/h2-3H,1H3,(H2,12,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.2007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.519 g/mol  logS: -3.11418  SlogP: 2.9616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00824763  Sterimol/B1: 2.09781  Sterimol/B2: 2.39777  Sterimol/B3: 2.513
  Sterimol/B4: 6.07823  Sterimol/L: 13.5605 
 
 Surface and Volume Properties
  Accessible surface: 433.809  Positive charged surface: 199.396  Negative charged surface: 234.413  Volume: 204.25
  Hydrophobic surface: 352.529  Hydrophilic surface: 81.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.