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CHEMBLOCK-ZINC00053199

 MMsINC code: MMs00490173
Type: Neutral
Formula: C19H14N4O2
SMILES:   O1c2[nH]nc(c2C(C(C#N)=C1N)c1cc(O)ccc1)-c1ccccc1
InChI:   InChI=1/C19H14N4O2/c20-10-14-15(12-7-4-8-13(24)9-12)16-17(11-5-2-1-3-6-11)22-23-19(16)25-18(14)21/h1-9,15,24H,21H2,(H,22,23)/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.347 g/mol  logS: -5.06798  SlogP: 3.00048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257082  Sterimol/B1: 3.89137  Sterimol/B2: 4.25327  Sterimol/B3: 5.22228
  Sterimol/B4: 6.5067  Sterimol/L: 13.494 
 
 Surface and Volume Properties
  Accessible surface: 533.816  Positive charged surface: 294.451  Negative charged surface: 239.365  Volume: 303.5
  Hydrophobic surface: 308.327  Hydrophilic surface: 225.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.