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NANOSIN-ZINC01505919

 MMsINC code: MMs02195020
Type: Neutral
Formula: C23H17N5O3
SMILES:   O\1c2c(C=C(/C/1=N/NC(=O)c1ccncc1)c1[nH]c3c(n1)cccc3)cccc2OC
InChI:   InChI=1/C23H17N5O3/c1-30-19-8-4-5-15-13-16(21-25-17-6-2-3-7-18(17)26-21)23(31-20(15)19)28-27-22(29)14-9-11-24-12-10-14/h2-13H,1H3,(H,25,26)(H,27,29)/b28-23+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.421 g/mol  logS: -5.73941  SlogP: 3.643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660342  Sterimol/B1: 3.8233  Sterimol/B2: 3.9594  Sterimol/B3: 4.26182
  Sterimol/B4: 6.51108  Sterimol/L: 16.1781 
 
 Surface and Volume Properties
  Accessible surface: 633.482  Positive charged surface: 405.313  Negative charged surface: 228.169  Volume: 375
  Hydrophobic surface: 497.302  Hydrophilic surface: 136.18
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.