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ENAMINE-ZINC03348867

 MMsINC code: MMs01388204
Type: Neutral
Formula: C21H16N4O4
SMILES:   Oc1ccccc1C(=O)c1cn(nc1)C(=O)C1=NN(CC)C(=O)c2c1cccc2
InChI:   InChI=1/C21H16N4O4/c1-2-24-20(28)15-8-4-3-7-14(15)18(23-24)21(29)25-12-13(11-22-25)19(27)16-9-5-6-10-17(16)26/h3-12,26H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.383 g/mol  logS: -4.63523  SlogP: 2.3399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452212  Sterimol/B1: 2.49889  Sterimol/B2: 3.35392  Sterimol/B3: 4.4151
  Sterimol/B4: 8.71253  Sterimol/L: 18.1424 
 
 Surface and Volume Properties
  Accessible surface: 628.435  Positive charged surface: 362.803  Negative charged surface: 265.632  Volume: 354.5
  Hydrophobic surface: 439.92  Hydrophilic surface: 188.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.