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PUBCHEM-ZINC00513172

 MMsINC code: MMs02696865
Type: Neutral
Formula: C13H10ClN3
SMILES:   Clc1cc(Nc2[nH]c3c(n2)cccc3)ccc1
InChI:   InChI=1/C13H10ClN3/c14-9-4-3-5-10(8-9)15-13-16-11-6-1-2-7-12(11)17-13/h1-8H,(H2,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.697 g/mol  logS: -4.76093  SlogP: 3.9599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174209  Sterimol/B1: 2.44949  Sterimol/B2: 3.06856  Sterimol/B3: 4.10851
  Sterimol/B4: 5.07412  Sterimol/L: 14 
 
 Surface and Volume Properties
  Accessible surface: 452.768  Positive charged surface: 232.845  Negative charged surface: 219.923  Volume: 223.25
  Hydrophobic surface: 384.394  Hydrophilic surface: 68.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.