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IFLAB-ZINC00572959

MMsINC code: MMs01979280

Type: Neutral
Formula: C21H18N4O
SMILES:   Oc1ccc(Nc2nc(NCc3ccccc3)c3c(n2)cccc3)cc1
InChI:   InChI=1/C21H18N4O/c26-17-12-10-16(11-13-17)23-21-24-19-9-5-4-8-18(19)20(25-21)22-14-15-6-2-1-3-7-15/h1-13,26H,14H2,(H2,22,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=64.8594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.402 g/mol  logS: -5.87015  SlogP: 4.9575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418599  Sterimol/B1: 3.54378  Sterimol/B2: 3.6101  Sterimol/B3: 3.6892
  Sterimol/B4: 7.75387  Sterimol/L: 18.9755 
 
 Surface and Volume Properties
  Accessible surface: 624.687  Positive charged surface: 370.769  Negative charged surface: 248.225  Volume: 331.375
  Hydrophobic surface: 505.117  Hydrophilic surface: 119.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.