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AURORAFEINCHEMIE-ZINC06665217

 MMsINC code: MMs00477714
Type: Neutral
Formula: C21H16ClN5O2
SMILES:   Clc1ccc(cc1)-c1nn(c2nc(NC(=O)C)c(cc12)C(=O)N)-c1ccccc1
InChI:   InChI=1/C21H16ClN5O2/c1-12(28)24-20-17(19(23)29)11-16-18(13-7-9-14(22)10-8-13)26-27(21(16)25-20)15-5-3-2-4-6-15/h2-11H,1H3,(H2,23,29)(H,24,25,28)

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Potential Energy
Epot(MMFF94)=103.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.845 g/mol  logS: -7.26669  SlogP: 3.7982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317701  Sterimol/B1: 2.77294  Sterimol/B2: 2.91053  Sterimol/B3: 4.21337
  Sterimol/B4: 9.80655  Sterimol/L: 17.1896 
 
 Surface and Volume Properties
  Accessible surface: 640.303  Positive charged surface: 330.494  Negative charged surface: 304.796  Volume: 360.25
  Hydrophobic surface: 490.635  Hydrophilic surface: 149.668
 
 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.