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PUBCHEM-ZINC06475920

 MMsINC code: MMs03755724
Type: Neutral
Formula: C21H20N4O2
SMILES:   OC(CNc1ncnc2[nH]c(c(c12)-c1ccccc1)-c1ccccc1)CO
InChI:   InChI=1/C21H20N4O2/c26-12-16(27)11-22-20-18-17(14-7-3-1-4-8-14)19(15-9-5-2-6-10-15)25-21(18)24-13-23-20/h1-10,13,16,26-27H,11-12H2,(H2,22,23,24,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.417 g/mol  logS: -6.3389  SlogP: 3.057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632959  Sterimol/B1: 2.53743  Sterimol/B2: 3.39016  Sterimol/B3: 3.56839
  Sterimol/B4: 10.0867  Sterimol/L: 16.936 
 
 Surface and Volume Properties
  Accessible surface: 610.548  Positive charged surface: 424.29  Negative charged surface: 181.574  Volume: 348.375
  Hydrophobic surface: 433.599  Hydrophilic surface: 176.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.