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CHEMBLOCK-ZINC01194543

MMsINC code: MMs00517388

Type: Neutral
Formula: C24H19N5O2
SMILES:   O(C)c1cc(ccc1O)-c1nc2n(C=CC=C2)c1\N=C\c1c[nH]nc1-c1ccccc1
InChI:   InChI=1/C24H19N5O2/c1-31-20-13-17(10-11-19(20)30)23-24(29-12-6-5-9-21(29)27-23)25-14-18-15-26-28-22(18)16-7-3-2-4-8-16/h2-15,30H,1H3,(H,26,28)/b25-14+

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=124.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.449 g/mol  logS: -5.76655  SlogP: 4.9025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.388576  Sterimol/B1: 3.22474  Sterimol/B2: 3.46553  Sterimol/B3: 7.80514
  Sterimol/B4: 10.524  Sterimol/L: 13.0123 
 
 Surface and Volume Properties
  Accessible surface: 695.383  Positive charged surface: 419.542  Negative charged surface: 275.841  Volume: 388.875
  Hydrophobic surface: 538.873  Hydrophilic surface: 156.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.