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IBS-ZINC06760189

 MMsINC code: MMs01970650
Type: Neutral
Formula: C20H23N5O
SMILES:   O(C)c1ccccc1-c1nc-2n(n1)C=Nc1n(CC(C)C)c(C)c(c1-2)C
InChI:   InChI=1/C20H23N5O/c1-12(2)10-24-14(4)13(3)17-19(24)21-11-25-20(17)22-18(23-25)15-8-6-7-9-16(15)26-5/h6-9,11-12H,10H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.438 g/mol  logS: -5.70891  SlogP: 4.48294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268948  Sterimol/B1: 2.08824  Sterimol/B2: 2.68611  Sterimol/B3: 3.97299
  Sterimol/B4: 8.26917  Sterimol/L: 17.5468 
 
 Surface and Volume Properties
  Accessible surface: 618.267  Positive charged surface: 434.547  Negative charged surface: 183.72  Volume: 348.75
  Hydrophobic surface: 513.222  Hydrophilic surface: 105.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.