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IBS-ZINC05457903

 MMsINC code: MMs01950124
Type: Neutral
Formula: C21H19N5O2
SMILES:   O1c2[nH]nc(c2C(C(C#N)=C1N)c1cccnc1)-c1ccc(OCCC)cc1
InChI:   InChI=1/C21H19N5O2/c1-2-10-27-15-7-5-13(6-8-15)19-18-17(14-4-3-9-24-12-14)16(11-22)20(23)28-21(18)26-25-19/h3-9,12,17H,2,10,23H2,1H3,(H,25,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.416 g/mol  logS: -4.75115  SlogP: 3.47868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135583  Sterimol/B1: 3.17294  Sterimol/B2: 3.95801  Sterimol/B3: 6.22436
  Sterimol/B4: 6.45051  Sterimol/L: 17.2601 
 
 Surface and Volume Properties
  Accessible surface: 623.35  Positive charged surface: 402.769  Negative charged surface: 220.581  Volume: 351.25
  Hydrophobic surface: 395.388  Hydrophilic surface: 227.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.