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PUBCHEM-ZINC06071164

 MMsINC code: MMs03524002
Type: Neutral
Formula: C13H10ClN3
SMILES:   Clc1nccc2[nH]c(nc12)-c1ccc(cc1)C
InChI:   InChI=1/C13H10ClN3/c1-8-2-4-9(5-3-8)13-16-10-6-7-15-12(14)11(10)17-13/h2-7H,1H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.697 g/mol  logS: -4.75157  SlogP: 3.58672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00453553  Sterimol/B1: 2.10353  Sterimol/B2: 2.51226  Sterimol/B3: 3.73484
  Sterimol/B4: 5.34839  Sterimol/L: 14.6682 
 
 Surface and Volume Properties
  Accessible surface: 455.474  Positive charged surface: 240.023  Negative charged surface: 215.45  Volume: 224.125
  Hydrophobic surface: 401.321  Hydrophilic surface: 54.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03524003
PUBCHEM-ZINC06071164