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PUBCHEM-ZINC06095349

 MMsINC code: MMs03541428
Type: Neutral
Formula: C14H15Cl2N3O
SMILES:   Clc1ccccc1CC(O)(Cn1ncnc1)C1(Cl)CC1
InChI:   InChI=1/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7184 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.2 g/mol  logS: -3.55617  SlogP: 3.36297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18888  Sterimol/B1: 3.12732  Sterimol/B2: 3.37053  Sterimol/B3: 4.3086
  Sterimol/B4: 5.8844  Sterimol/L: 13.3438 
 
 Surface and Volume Properties
  Accessible surface: 468.657  Positive charged surface: 263.098  Negative charged surface: 205.558  Volume: 275.75
  Hydrophobic surface: 337.108  Hydrophilic surface: 131.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.