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PUBCHEM-ZINC00396509

MMsINC code: MMs02673538

Type: Neutral
Formula: C13H11Cl2N3O
SMILES:   Clc1cccc(Cl)c1NC(=O)NCc1cccnc1
InChI:   InChI=1/C13H11Cl2N3O/c14-10-4-1-5-11(15)12(10)18-13(19)17-8-9-3-2-6-16-7-9/h1-7H,8H2,(H2,17,18,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=46.1376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.157 g/mol  logS: -3.40653  SlogP: 3.9765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358022  Sterimol/B1: 3.07169  Sterimol/B2: 3.11383  Sterimol/B3: 4.56198
  Sterimol/B4: 4.9267  Sterimol/L: 16.1874 
 
 Surface and Volume Properties
  Accessible surface: 510.612  Positive charged surface: 264.216  Negative charged surface: 246.396  Volume: 256.25
  Hydrophobic surface: 436.855  Hydrophilic surface: 73.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.