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NCID-ZINC05822701

 MMsINC code: MMs02502608
Type: Neutral
Formula: C16H14Cl3N5O3
SMILES:   Clc1cc(Nc2nc(Cl)c3ncn(c3n2)C2OC(CO)C(O)C2)ccc1Cl
InChI:   InChI=1/C16H14Cl3N5O3/c17-8-2-1-7(3-9(8)18)21-16-22-14(19)13-15(23-16)24(6-20-13)12-4-10(26)11(5-25)27-12/h1-3,6,10-12,25-26H,4-5H2,(H,21,22,23)/t10-,11-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.679 g/mol  logS: -6.07104  SlogP: 3.2663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04002  Sterimol/B1: 2.98409  Sterimol/B2: 4.4462  Sterimol/B3: 5.19243
  Sterimol/B4: 5.35304  Sterimol/L: 19.423 
 
 Surface and Volume Properties
  Accessible surface: 638.879  Positive charged surface: 339.306  Negative charged surface: 299.573  Volume: 341.375
  Hydrophobic surface: 461.489  Hydrophilic surface: 177.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.