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CHEMBLOCK-ZINC04708965

 MMsINC code: MMs00571733
Type: Neutral
Formula: C23H19N5O2
SMILES:   o1nc(nc1C(=O)NCCc1c2c([nH]c1)cccc2)-c1ccc(-n2cccc2)cc1
InChI:   InChI=1/C23H19N5O2/c29-22(24-12-11-17-15-25-20-6-2-1-5-19(17)20)23-26-21(27-30-23)16-7-9-18(10-8-16)28-13-3-4-14-28/h1-10,13-15,25H,11-12H2,(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.438 g/mol  logS: -5.61022  SlogP: 3.98107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0258346  Sterimol/B1: 2.2157  Sterimol/B2: 2.27143  Sterimol/B3: 4.925
  Sterimol/B4: 5.82175  Sterimol/L: 23.9088 
 
 Surface and Volume Properties
  Accessible surface: 697.929  Positive charged surface: 362.493  Negative charged surface: 330.717  Volume: 379.75
  Hydrophobic surface: 500.305  Hydrophilic surface: 197.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.