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IBS-ZINC02408161

 MMsINC code: MMs01854285
Type: Neutral
Formula: C18H11ClN6O2
SMILES:   Clc1cc(-n2ncc3-c4nc(nn4C=Nc23)-c2ccc(O)cc2O)ccc1
InChI:   InChI=1/C18H11ClN6O2/c19-10-2-1-3-11(6-10)25-17-14(8-21-25)18-22-16(23-24(18)9-20-17)13-5-4-12(26)7-15(13)27/h1-9,26-27H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.779 g/mol  logS: -6.28099  SlogP: 3.3839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00838548  Sterimol/B1: 2.097  Sterimol/B2: 3.65835  Sterimol/B3: 3.81471
  Sterimol/B4: 5.69306  Sterimol/L: 19.4752 
 
 Surface and Volume Properties
  Accessible surface: 604.418  Positive charged surface: 327.274  Negative charged surface: 277.144  Volume: 319.125
  Hydrophobic surface: 435.384  Hydrophilic surface: 169.034
 
 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.