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NCID-ZINC05822473

 MMsINC code: MMs02502421
Type: Neutral
Formula: C23H19N5O6
SMILES:   O1CC2=C(C=C3N(Cc4c3nc3c(cccc3)c4\C=N/NC(=O)C(=O)N)C2=O)C(O)(
CC)C1=O
InChI:   InChI=1/C23H19N5O6/c1-2-23(33)15-7-17-18-13(9-28(17)21(31)14(15)10-34-22(23)32)12(8-25-27-20(30)19(24)29)11-5-3-4-6-16(11)26-18/h3-8,33H,2,9-10H2,1H3,(H2,24,29)(H,27,30)/b25-8-/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.434 g/mol  logS: -5.08147  SlogP: 0.1278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117487  Sterimol/B1: 2.56965  Sterimol/B2: 5.3694  Sterimol/B3: 5.67868
  Sterimol/B4: 8.31547  Sterimol/L: 15.7042 
 
 Surface and Volume Properties
  Accessible surface: 679.383  Positive charged surface: 393.597  Negative charged surface: 281.654  Volume: 395.75
  Hydrophobic surface: 333.867  Hydrophilic surface: 345.516
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.