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IBS-ZINC02323746

 MMsINC code: MMs01832296
Type: Neutral
Formula: C21H16N4O3
SMILES:   O(C)c1cc(ccc1O)C=1c2c(n(nc2C)-c2ccccc2)NC(=O)C=1C#N
InChI:   InChI=1/C21H16N4O3/c1-12-18-19(13-8-9-16(26)17(10-13)28-2)15(11-22)21(27)23-20(18)25(24-12)14-6-4-3-5-7-14/h3-10,26H,1-2H3,(H,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.384 g/mol  logS: -4.84663  SlogP: 2.98979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947324  Sterimol/B1: 2.29485  Sterimol/B2: 3.93198  Sterimol/B3: 4.41252
  Sterimol/B4: 8.14555  Sterimol/L: 16.9246 
 
 Surface and Volume Properties
  Accessible surface: 600.849  Positive charged surface: 345.64  Negative charged surface: 255.209  Volume: 342.25
  Hydrophobic surface: 416.354  Hydrophilic surface: 184.495
 
 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.