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CHEMBRIDGE-ZINC01180900

 MMsINC code: MMs00682107
Type: Neutral
Formula: C21H16N4O4
SMILES:   O(C)c1ccc(N2C(=O)\C(=C/c3cn(nc3)-c3ccccc3)\C(=O)NC2=O)cc1
InChI:   InChI=1/C21H16N4O4/c1-29-17-9-7-16(8-10-17)25-20(27)18(19(26)23-21(25)28)11-14-12-22-24(13-14)15-5-3-2-4-6-15/h2-13H,1H3,(H,23,26,28)/b18-11+

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Potential Energy
Epot(MMFF94)=101.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.383 g/mol  logS: -4.73326  SlogP: 2.5473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355576  Sterimol/B1: 2.60515  Sterimol/B2: 2.72943  Sterimol/B3: 4.8024
  Sterimol/B4: 5.81009  Sterimol/L: 21.8951 
 
 Surface and Volume Properties
  Accessible surface: 637.243  Positive charged surface: 368.788  Negative charged surface: 268.455  Volume: 350.125
  Hydrophobic surface: 474.524  Hydrophilic surface: 162.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.