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CHEMBLOCK-ZINC04171045

 MMsINC code: MMs00544636
Type: Neutral
Formula: C20H17N5O3
SMILES:   O1c2[nH]nc(c2C(C(C#N)=C1N)c1cc(OCC)c(O)cc1)-c1ncccc1
InChI:   InChI=1/C20H17N5O3/c1-2-27-15-9-11(6-7-14(15)26)16-12(10-21)19(22)28-20-17(16)18(24-25-20)13-5-3-4-8-23-13/h3-9,16,26H,2,22H2,1H3,(H,24,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.388 g/mol  logS: -4.15623  SlogP: 2.79418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226415  Sterimol/B1: 3.47709  Sterimol/B2: 3.78462  Sterimol/B3: 5.60718
  Sterimol/B4: 7.83868  Sterimol/L: 13.9404 
 
 Surface and Volume Properties
  Accessible surface: 594.097  Positive charged surface: 370.007  Negative charged surface: 224.09  Volume: 342.25
  Hydrophobic surface: 329.514  Hydrophilic surface: 264.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.