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AURORAFEINCHEMIE-ZINC06779671

 MMsINC code: MMs00481359
Type: Neutral
Formula: C21H19ClN4O2
SMILES:   Clc1ccc(cc1)C(=O)NC1C(c2c(n(nc2C)C)NC1=O)c1ccccc1
InChI:   InChI=1/C21H19ClN4O2/c1-12-16-17(13-6-4-3-5-7-13)18(21(28)24-19(16)26(2)25-12)23-20(27)14-8-10-15(22)11-9-14/h3-11,17-18H,1-2H3,(H,23,27)(H,24,28)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.862 g/mol  logS: -5.04276  SlogP: 3.62372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20989  Sterimol/B1: 2.02707  Sterimol/B2: 5.05527  Sterimol/B3: 6.32369
  Sterimol/B4: 7.63152  Sterimol/L: 17.1409 
 
 Surface and Volume Properties
  Accessible surface: 641.639  Positive charged surface: 337.642  Negative charged surface: 303.997  Volume: 359.875
  Hydrophobic surface: 544.428  Hydrophilic surface: 97.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.