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PUBCHEM-ZINC06032008

 MMsINC code: MMs03504684
Type: Neutral
Formula: C12H13Cl2N3O2
SMILES:   Clc1cc(Cl)ccc1C(O)(C(OC)n1ncnc1)C
InChI:   InChI=1/C12H13Cl2N3O2/c1-12(18,9-4-3-8(13)5-10(9)14)11(19-2)17-7-15-6-16-17/h3-7,11,18H,1-2H3/t11-,12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.161 g/mol  logS: -3.26191  SlogP: 3.0446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.294919  Sterimol/B1: 2.14958  Sterimol/B2: 3.07607  Sterimol/B3: 4.8002
  Sterimol/B4: 7.864  Sterimol/L: 13.3502 
 
 Surface and Volume Properties
  Accessible surface: 462.534  Positive charged surface: 254.413  Negative charged surface: 208.121  Volume: 257
  Hydrophobic surface: 358.157  Hydrophilic surface: 104.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.