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NCID-ZINC05822703

 MMsINC code: MMs02502610
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7773 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: 0.0332115  Sterimol/B1: 2.85669  Sterimol/B2: 4.09248  Sterimol/B3: 5.21535
  Sterimol/B4: 5.39212  Sterimol/L: 19.4288 
 
 Surface and Volume Properties
  Accessible surface: 640.468  Positive charged surface: 333.779  Negative charged surface: 306.689  Volume: 344.5
  Hydrophobic surface: 456.434  Hydrophilic surface: 184.034
 
 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.