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IBS-ZINC05150677

 MMsINC code: MMs01924701
Type: Neutral
Formula: C21H17N7O2
SMILES:   O=C1N(C=Nc2n(\N=C\c3ccncc3)c3nc4c(nc3c12)cccc4)CCOC
InChI:   InChI=1/C21H17N7O2/c1-30-11-10-27-13-23-19-17(21(27)29)18-20(26-16-5-3-2-4-15(16)25-18)28(19)24-12-14-6-8-22-9-7-14/h2-9,12-13H,10-11H2,1H3/b24-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.414 g/mol  logS: -4.34617  SlogP: 2.6237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818958  Sterimol/B1: 2.41036  Sterimol/B2: 4.23189  Sterimol/B3: 5.23956
  Sterimol/B4: 9.47075  Sterimol/L: 16.9504 
 
 Surface and Volume Properties
  Accessible surface: 681.977  Positive charged surface: 492.208  Negative charged surface: 189.769  Volume: 364.625
  Hydrophobic surface: 544.954  Hydrophilic surface: 137.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.