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PUBCHEM-ZINC06423772

 MMsINC code: MMs03723418
Type: Neutral
Formula: C12H13Cl2N3O
SMILES:   Clc1cc(Cl)ccc1-c1[nH]ncc1CNCCO
InChI:   InChI=1/C12H13Cl2N3O/c13-9-1-2-10(11(14)5-9)12-8(7-16-17-12)6-15-3-4-18/h1-2,5,7,15,18H,3-4,6H2,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.162 g/mol  logS: -3.22264  SlogP: 2.7318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235953  Sterimol/B1: 2.59368  Sterimol/B2: 4.06485  Sterimol/B3: 5.72581
  Sterimol/B4: 7.38948  Sterimol/L: 11.8405 
 
 Surface and Volume Properties
  Accessible surface: 491.758  Positive charged surface: 282.349  Negative charged surface: 209.409  Volume: 249.25
  Hydrophobic surface: 370.346  Hydrophilic surface: 121.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03723419
PUBCHEM-ZINC06423772