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CHEMBRIDGE-ZINC02377250

 MMsINC code: MMs00708546
Type: Neutral
Formula: C21H16N4O2
SMILES:   Oc1cc(ccc1)\C=N\NC(=O)c1n[nH]c(c1)-c1c2c(ccc1)cccc2
InChI:   InChI=1/C21H16N4O2/c26-16-8-3-5-14(11-16)13-22-25-21(27)20-12-19(23-24-20)18-10-4-7-15-6-1-2-9-17(15)18/h1-13,26H,(H,23,24)(H,25,27)/b22-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.385 g/mol  logS: -6.03822  SlogP: 3.6994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123193  Sterimol/B1: 2.25417  Sterimol/B2: 2.88434  Sterimol/B3: 3.57269
  Sterimol/B4: 6.9715  Sterimol/L: 20.7056 
 
 Surface and Volume Properties
  Accessible surface: 641.632  Positive charged surface: 348.095  Negative charged surface: 282.466  Volume: 335.375
  Hydrophobic surface: 452.135  Hydrophilic surface: 189.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.