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PUBCHEM-ZINC05932797

 MMsINC code: MMs03450739
Type: Neutral
Formula: C16H19Cl2N3O3
SMILES:   Clc1cc2n(C3OC(CO)C(O)C3)c(nc2cc1Cl)NC1CCC1
InChI:   InChI=1/C16H19Cl2N3O3/c17-9-4-11-12(5-10(9)18)21(15-6-13(23)14(7-22)24-15)16(20-11)19-8-2-1-3-8/h4-5,8,13-15,22-23H,1-3,6-7H2,(H,19,20)/t13-,14+,15+/m1/s1

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Potential Energy
Epot(MMFF94)=70.0961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.252 g/mol  logS: -4.28842  SlogP: 3.0437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124008  Sterimol/B1: 3.74564  Sterimol/B2: 4.13604  Sterimol/B3: 4.34408
  Sterimol/B4: 8.97744  Sterimol/L: 13.4635 
 
 Surface and Volume Properties
  Accessible surface: 602.158  Positive charged surface: 219.555  Negative charged surface: 213.334  Volume: 321.375
  Hydrophobic surface: 461.379  Hydrophilic surface: 140.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.