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PUBCHEM-ZINC02012383

 MMsINC code: MMs02850085
Type: Neutral
Formula: C10H16Cl3N5
SMILES:   ClC(Cl)(Cl)c1nc(nc(n1)NCC)NCC(C)C
InChI:   InChI=1/C10H16Cl3N5/c1-4-14-8-16-7(10(11,12)13)17-9(18-8)15-5-6(2)3/h6H,4-5H2,1-3H3,(H2,14,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-27.3199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.632 g/mol  logS: -4.5177  SlogP: 3.5095  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401103  Sterimol/B1: 2.19816  Sterimol/B2: 2.89405  Sterimol/B3: 4.04384
  Sterimol/B4: 7.68651  Sterimol/L: 15.6009 
 
 Surface and Volume Properties
  Accessible surface: 541.572  Positive charged surface: 292.853  Negative charged surface: 248.718  Volume: 268
  Hydrophobic surface: 224.384  Hydrophilic surface: 317.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.