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IFLAB-ZINC04941118

 MMsINC code: MMs02068363
Type: Neutral
Formula: C21H17ClN4O2
SMILES:   Clc1c2c(ncc1C(=O)Nc1ccccc1OC)n(nc2C)-c1ccccc1
InChI:   InChI=1/C21H17ClN4O2/c1-13-18-19(22)15(21(27)24-16-10-6-7-11-17(16)28-2)12-23-20(18)26(25-13)14-8-4-3-5-9-14/h3-12H,1-2H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.846 g/mol  logS: -6.43244  SlogP: 4.64322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215253  Sterimol/B1: 1.969  Sterimol/B2: 2.56222  Sterimol/B3: 3.73781
  Sterimol/B4: 9.44091  Sterimol/L: 18.4744 
 
 Surface and Volume Properties
  Accessible surface: 640.643  Positive charged surface: 386.922  Negative charged surface: 248.32  Volume: 354.625
  Hydrophobic surface: 594.493  Hydrophilic surface: 46.15
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.