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NCID-ZINC01760930

 MMsINC code: MMs02367221
Type: Neutral
Formula: C21H18N4O2
SMILES:   Oc1ccccc1-c1nc(ncc1C)-n1nc(-c2ccccc2O)c(c1)C
InChI:   InChI=1/C21H18N4O2/c1-13-11-22-21(23-19(13)15-7-3-5-9-17(15)26)25-12-14(2)20(24-25)16-8-4-6-10-18(16)27/h3-12,26-27H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.401 g/mol  logS: -5.43079  SlogP: 4.02434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575645  Sterimol/B1: 3.4198  Sterimol/B2: 3.8848  Sterimol/B3: 4.00044
  Sterimol/B4: 7.2914  Sterimol/L: 15.9452 
 
 Surface and Volume Properties
  Accessible surface: 632.559  Positive charged surface: 387.24  Negative charged surface: 243.334  Volume: 345
  Hydrophobic surface: 490.177  Hydrophilic surface: 142.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.