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PUBCHEM-ZINC06017200

 MMsINC code: MMs03493234
Type: Neutral
Formula: C20H13Cl2N3O
SMILES:   Clc1cc(Cl)ccc1-c1[nH]c2cc(\N=C/c3ccccc3O)ccc2n1
InChI:   InChI=1/C20H13Cl2N3O/c21-13-5-7-15(16(22)9-13)20-24-17-8-6-14(10-18(17)25-20)23-11-12-3-1-2-4-19(12)26/h1-11,26H,(H,24,25)/b23-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.25 g/mol  logS: -7.52161  SlogP: 5.9929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640553  Sterimol/B1: 2.097  Sterimol/B2: 3.31611  Sterimol/B3: 5.28562
  Sterimol/B4: 5.77627  Sterimol/L: 18.3852 
 
 Surface and Volume Properties
  Accessible surface: 601.342  Positive charged surface: 295.818  Negative charged surface: 305.525  Volume: 333.125
  Hydrophobic surface: 500.606  Hydrophilic surface: 100.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.