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IBS-ZINC02352383

 MMsINC code: MMs01840771
Type: Neutral
Formula: C20H18N6O2
SMILES:   O(C)c1ccc(cc1)CC(=O)NNc1ncnc2n(ncc12)-c1ccccc1
InChI:   InChI=1/C20H18N6O2/c1-28-16-9-7-14(8-10-16)11-18(27)24-25-19-17-12-23-26(20(17)22-13-21-19)15-5-3-2-4-6-15/h2-10,12-13H,11H2,1H3,(H,24,27)(H,21,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.404 g/mol  logS: -5.14322  SlogP: 2.50987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258882  Sterimol/B1: 2.40717  Sterimol/B2: 2.41032  Sterimol/B3: 4.86147
  Sterimol/B4: 6.50882  Sterimol/L: 22.6282 
 
 Surface and Volume Properties
  Accessible surface: 664.744  Positive charged surface: 442.253  Negative charged surface: 217.256  Volume: 348.5
  Hydrophobic surface: 522.124  Hydrophilic surface: 142.62
 
 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.