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IFLAB-ZINC00716842

 MMsINC code: MMs01980212
Type: Neutral
Formula: C16H15Cl3N6O3
SMILES:   ClC(Cl)(Cl)C(n1c2ncnc(N3CCOCC3)c2nc1)NC(=O)c1occc1
InChI:   InChI=1/C16H15Cl3N6O3/c17-16(18,19)15(23-14(26)10-2-1-5-28-10)25-9-22-11-12(20-8-21-13(11)25)24-3-6-27-7-4-24/h1-2,5,8-9,15H,3-4,6-7H2,(H,23,26)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.694 g/mol  logS: -5.87663  SlogP: 3.0701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547149  Sterimol/B1: 2.53095  Sterimol/B2: 3.45688  Sterimol/B3: 5.86072
  Sterimol/B4: 6.72806  Sterimol/L: 18.3624 
 
 Surface and Volume Properties
  Accessible surface: 623.14  Positive charged surface: 356.146  Negative charged surface: 266.993  Volume: 353.375
  Hydrophobic surface: 369.438  Hydrophilic surface: 253.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.