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PUBCHEM-ZINC00644335

 MMsINC code: MMs02719322
Type: Neutral
Formula: C20H13Cl2N3O
SMILES:   Clc1ccc(Cl)cc1C(=O)Nc1ccc(cc1)-c1nc2n(c1)C=CC=C2
InChI:   InChI=1/C20H13Cl2N3O/c21-14-6-9-17(22)16(11-14)20(26)23-15-7-4-13(5-8-15)18-12-25-10-2-1-3-19(25)24-18/h1-12H,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.25 g/mol  logS: -6.44947  SlogP: 5.6067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00803372  Sterimol/B1: 2.94204  Sterimol/B2: 3.39206  Sterimol/B3: 3.78381
  Sterimol/B4: 5.53154  Sterimol/L: 20.1443 
 
 Surface and Volume Properties
  Accessible surface: 620.086  Positive charged surface: 265.77  Negative charged surface: 354.316  Volume: 335.375
  Hydrophobic surface: 562.805  Hydrophilic surface: 57.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.