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CHEMSTAR-ZINC03202662

 MMsINC code: MMs01085436
Type: Neutral
Formula: C21H15Cl2N3O2
SMILES:   Clc1cc(Cl)ccc1-c1[nH]c2cc(\N=C\c3cc(OC)c(O)cc3)ccc2n1
InChI:   InChI=1/C21H15Cl2N3O2/c1-28-20-8-12(2-7-19(20)27)11-24-14-4-6-17-18(10-14)26-21(25-17)15-5-3-13(22)9-16(15)23/h2-11,27H,1H3,(H,25,26)/b24-11+

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Potential Energy
Epot(MMFF94)=94.1934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.276 g/mol  logS: -7.57199  SlogP: 6.0015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230389  Sterimol/B1: 2.30493  Sterimol/B2: 2.50597  Sterimol/B3: 4.51514
  Sterimol/B4: 6.6232  Sterimol/L: 21.7186 
 
 Surface and Volume Properties
  Accessible surface: 671.369  Positive charged surface: 364.861  Negative charged surface: 306.507  Volume: 359.875
  Hydrophobic surface: 571.922  Hydrophilic surface: 99.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.