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PUBCHEM-ZINC05849743

 MMsINC code: MMs03416041
Type: Neutral
Formula: C12H15Cl2N3O2
SMILES:   Clc1cc(Cl)cc2n(COCCO)c(nc12)N(C)C
InChI:   InChI=1/C12H15Cl2N3O2/c1-16(2)12-15-11-9(14)5-8(13)6-10(11)17(12)7-19-4-3-18/h5-6,18H,3-4,7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.177 g/mol  logS: -3.34192  SlogP: 2.6419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110557  Sterimol/B1: 2.37413  Sterimol/B2: 3.31416  Sterimol/B3: 3.44001
  Sterimol/B4: 10.1626  Sterimol/L: 13.5372 
 
 Surface and Volume Properties
  Accessible surface: 517.239  Positive charged surface: 318.249  Negative charged surface: 198.99  Volume: 263.25
  Hydrophobic surface: 436.722  Hydrophilic surface: 80.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.