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MAYBRIDGE-ZINC00085878

 MMsINC code: MMs02129589
Type: Neutral
Formula: C14H8ClN3O
SMILES:   Clc1cc2nc3Nc4c(Oc3nc2cc1)cccc4
InChI:   InChI=1/C14H8ClN3O/c15-8-5-6-9-11(7-8)17-13-14(18-9)19-12-4-2-1-3-10(12)16-13/h1-7H,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.691 g/mol  logS: -4.21016  SlogP: 4.1325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00425513  Sterimol/B1: 2.12307  Sterimol/B2: 2.63756  Sterimol/B3: 3.2976
  Sterimol/B4: 4.62191  Sterimol/L: 15.3989 
 
 Surface and Volume Properties
  Accessible surface: 457.438  Positive charged surface: 221.047  Negative charged surface: 236.391  Volume: 231.125
  Hydrophobic surface: 367.359  Hydrophilic surface: 90.079
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.