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CHEMBRIDGE-ZINC00487224

 MMsINC code: MMs00630097
Type: Neutral
Formula: C20H17N3O
SMILES:   o1c2ncnc(N)c2c(c1-c1ccc(cc1)C)-c1ccc(cc1)C
InChI:   InChI=1/C20H17N3O/c1-12-3-7-14(8-4-12)16-17-19(21)22-11-23-20(17)24-18(16)15-9-5-13(2)6-10-15/h3-11H,1-2H3,(H2,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.376 g/mol  logS: -8.29911  SlogP: 4.75584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928337  Sterimol/B1: 1.969  Sterimol/B2: 3.33983  Sterimol/B3: 3.63843
  Sterimol/B4: 10.6635  Sterimol/L: 13.971 
 
 Surface and Volume Properties
  Accessible surface: 559.182  Positive charged surface: 365.559  Negative charged surface: 189.29  Volume: 308.75
  Hydrophobic surface: 412.036  Hydrophilic surface: 147.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.