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IBS-ZINC05274340

 MMsINC code: MMs01936706
Type: Neutral
Formula: C17H13ClN4O
SMILES:   Clc1ccccc1\C=C\c1nc(nc(n1)N)-c1ccccc1O
InChI:   InChI=1/C17H13ClN4O/c18-13-7-3-1-5-11(13)9-10-15-20-16(22-17(19)21-15)12-6-2-4-8-14(12)23/h1-10,23H,(H2,19,20,21,22)/b10-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.3176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.771 g/mol  logS: -5.90992  SlogP: 3.6502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00105053  Sterimol/B1: 2.097  Sterimol/B2: 2.18708  Sterimol/B3: 3.13896
  Sterimol/B4: 7.7871  Sterimol/L: 17.0911 
 
 Surface and Volume Properties
  Accessible surface: 564.138  Positive charged surface: 289.058  Negative charged surface: 269.544  Volume: 293.875
  Hydrophobic surface: 419.177  Hydrophilic surface: 144.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.