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ENAMINE-ZINC03270130

 MMsINC code: MMs01342046
Type: Neutral
Formula: C20H16N6O3
SMILES:   O(CC(=O)Nc1ccc(cc1)C(=O)N)c1ncnc2n(ncc12)-c1ccccc1
InChI:   InChI=1/C20H16N6O3/c21-18(28)13-6-8-14(9-7-13)25-17(27)11-29-20-16-10-24-26(19(16)22-12-23-20)15-4-2-1-3-5-15/h1-10,12H,11H2,(H2,21,28)(H,25,27)

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Potential Energy
Epot(MMFF94)=112.152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.387 g/mol  logS: -5.66302  SlogP: 1.9319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137111  Sterimol/B1: 2.87514  Sterimol/B2: 2.96976  Sterimol/B3: 3.51259
  Sterimol/B4: 5.65471  Sterimol/L: 22.4713 
 
 Surface and Volume Properties
  Accessible surface: 665.656  Positive charged surface: 414.452  Negative charged surface: 245.251  Volume: 351.375
  Hydrophobic surface: 440.782  Hydrophilic surface: 224.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.