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IBS-ZINC02195908

 MMsINC code: MMs01798797
Type: Neutral
Formula: C20H14N4O3
SMILES:   Oc1cc(ccc1O)C=1c2c(n(nc2C)-c2ccccc2)NC(=O)C=1C#N
InChI:   InChI=1/C20H14N4O3/c1-11-17-18(12-7-8-15(25)16(26)9-12)14(10-21)20(27)22-19(17)24(23-11)13-5-3-2-4-6-13/h2-9,25-26H,1H3,(H,22,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.357 g/mol  logS: -4.4343  SlogP: 2.68679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601044  Sterimol/B1: 2.42098  Sterimol/B2: 3.51547  Sterimol/B3: 4.06446
  Sterimol/B4: 8.33327  Sterimol/L: 17.0478 
 
 Surface and Volume Properties
  Accessible surface: 576.067  Positive charged surface: 303.134  Negative charged surface: 272.933  Volume: 321
  Hydrophobic surface: 348.769  Hydrophilic surface: 227.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.