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CHEMBRIDGE-ZINC00569904

 MMsINC code: MMs00632449
Type: Neutral
Formula: C20H18N4O2
SMILES:   Oc1c(ccc(O)c1C)-c1n[nH]c(C)c1-c1cn(nc1)-c1ccccc1
InChI:   InChI=1/C20H18N4O2/c1-12-17(25)9-8-16(20(12)26)19-18(13(2)22-23-19)14-10-21-24(11-14)15-6-4-3-5-7-15/h3-11,25-26H,1-2H3,(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.5284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.39 g/mol  logS: -4.54635  SlogP: 3.95744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075166  Sterimol/B1: 3.37251  Sterimol/B2: 3.80527  Sterimol/B3: 3.97335
  Sterimol/B4: 8.21468  Sterimol/L: 16.3727 
 
 Surface and Volume Properties
  Accessible surface: 605.298  Positive charged surface: 363.227  Negative charged surface: 240.436  Volume: 332.5
  Hydrophobic surface: 448.322  Hydrophilic surface: 156.976
 
 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.