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ENAMINE-ZINC05427882

 MMsINC code: MMs01611790
Type: Neutral
Formula: C21H15N5O3
SMILES:   O=C1N(CCN2C=Nc3n(ncc3C2=O)-c2ccccc2)C(=O)c2c1cccc2
InChI:   InChI=1/C21H15N5O3/c27-19-17-12-23-26(14-6-2-1-3-7-14)18(17)22-13-24(19)10-11-25-20(28)15-8-4-5-9-16(15)21(25)29/h1-9,12-13H,10-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.383 g/mol  logS: -4.7911  SlogP: 2.2841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169909  Sterimol/B1: 2.77024  Sterimol/B2: 2.80152  Sterimol/B3: 3.08917
  Sterimol/B4: 6.97289  Sterimol/L: 20.2429 
 
 Surface and Volume Properties
  Accessible surface: 625.92  Positive charged surface: 351.899  Negative charged surface: 274.021  Volume: 347.25
  Hydrophobic surface: 483.493  Hydrophilic surface: 142.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.