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PUBCHEM-ZINC06567616

 MMsINC code: MMs03801601
Type: Neutral
Formula: C20H11Cl2N3O2
SMILES:   Clc1c2[nH]c3c(c4c(c5c6c([nH]c35)c(Cl)ccc6)C(=O)NC4O)c2ccc1
InChI:   InChI=1/C20H11Cl2N3O2/c21-9-5-1-3-7-11-13-14(20(27)25-19(13)26)12-8-4-2-6-10(22)16(8)24-18(12)17(11)23-15(7)9/h1-6,19,23-24,26H,(H,25,27)/t19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.233 g/mol  logS: -7.07334  SlogP: 5.0922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00734817  Sterimol/B1: 2.44853  Sterimol/B2: 2.87742  Sterimol/B3: 5.8825
  Sterimol/B4: 6.1508  Sterimol/L: 15.5018 
 
 Surface and Volume Properties
  Accessible surface: 570.07  Positive charged surface: 235.466  Negative charged surface: 311.131  Volume: 325.875
  Hydrophobic surface: 432.168  Hydrophilic surface: 137.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.