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IBS-ZINC02404434

 MMsINC code: MMs01852998
Type: Neutral
Formula: C19H13ClN6O2
SMILES:   Clc1cc(-n2ncc3-c4nc(nn4C=Nc23)-c2ccc(O)cc2O)ccc1C
InChI:   InChI=1/C19H13ClN6O2/c1-10-2-3-11(6-15(10)20)26-18-14(8-22-26)19-23-17(24-25(19)9-21-18)13-5-4-12(27)7-16(13)28/h2-9,27-28H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.806 g/mol  logS: -6.44146  SlogP: 3.69232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00817237  Sterimol/B1: 2.4964  Sterimol/B2: 3.27021  Sterimol/B3: 4.0064
  Sterimol/B4: 5.35266  Sterimol/L: 20.4353 
 
 Surface and Volume Properties
  Accessible surface: 628.185  Positive charged surface: 354.222  Negative charged surface: 273.963  Volume: 337.375
  Hydrophobic surface: 459.586  Hydrophilic surface: 168.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.