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CHEMSTAR-ZINC04067182

 MMsINC code: MMs01096149
Type: Neutral
Formula: C25H18ClN3O3
SMILES:   Clc1ccc(cc1)-c1oc(cc1)\C=N\c1n2c(nc1-c1cc(OC)c(O)cc1)C=CC=C2
InChI:   InChI=1/C25H18ClN3O3/c1-31-22-14-17(7-11-20(22)30)24-25(29-13-3-2-4-23(29)28-24)27-15-19-10-12-21(32-19)16-5-8-18(26)9-6-16/h2-15,30H,1H3/b27-15+

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Potential Energy
Epot(MMFF94)=120.145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.89 g/mol  logS: -7.81637  SlogP: 6.4258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0993357  Sterimol/B1: 3.60471  Sterimol/B2: 4.04894  Sterimol/B3: 5.37221
  Sterimol/B4: 10.7372  Sterimol/L: 18.596 
 
 Surface and Volume Properties
  Accessible surface: 743.675  Positive charged surface: 407.048  Negative charged surface: 336.627  Volume: 406.875
  Hydrophobic surface: 661.803  Hydrophilic surface: 81.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.