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IBS-ZINC02374004

 MMsINC code: MMs01846636
Type: Neutral
Formula: C22H17N5O3
SMILES:   O=C/1N(c2c(cccc2)\C\1=N/NC(=O)c1ccc(nc1)\C=N\O)Cc1ccccc1
InChI:   InChI=1/C22H17N5O3/c28-21(16-10-11-17(13-24-30)23-12-16)26-25-20-18-8-4-5-9-19(18)27(22(20)29)14-15-6-2-1-3-7-15/h1-13,30H,14H2,(H,26,28)/b24-13+,25-20-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.41 g/mol  logS: -4.5659  SlogP: 2.837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411556  Sterimol/B1: 2.27428  Sterimol/B2: 2.27603  Sterimol/B3: 5.25615
  Sterimol/B4: 9.93551  Sterimol/L: 17.8217 
 
 Surface and Volume Properties
  Accessible surface: 674.515  Positive charged surface: 386.475  Negative charged surface: 288.04  Volume: 368.5
  Hydrophobic surface: 459.561  Hydrophilic surface: 214.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.