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PUBCHEM-ZINC05114451

 MMsINC code: MMs03202580
Type: Neutral
Formula: C17H21Cl2N3O2
SMILES:   Clc1ccc(Cl)c(OCC(O)CNC(C)C)c1C(n1ccnc1)=C
InChI:   InChI=1/C17H21Cl2N3O2/c1-11(2)21-8-13(23)9-24-17-15(19)5-4-14(18)16(17)12(3)22-7-6-20-10-22/h4-7,10-11,13,21,23H,3,8-9H2,1-2H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=99.5128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.28 g/mol  logS: -3.95057  SlogP: 3.26389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896664  Sterimol/B1: 3.1408  Sterimol/B2: 4.60418  Sterimol/B3: 5.73728
  Sterimol/B4: 5.92648  Sterimol/L: 15.981 
 
 Surface and Volume Properties
  Accessible surface: 609.668  Positive charged surface: 364.318  Negative charged surface: 245.35  Volume: 341.875
  Hydrophobic surface: 478.475  Hydrophilic surface: 131.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03202581
PUBCHEM-ZINC05114451