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NCID-ZINC01650422

 MMsINC code: MMs02290128
Type: Neutral
Formula: C20H19N5O
SMILES:   o1c2nc(nc(NN)c2c(c1-c1ccccc1)-c1ccccc1)N(C)C
InChI:   InChI=1/C20H19N5O/c1-25(2)20-22-18(24-21)16-15(13-9-5-3-6-10-13)17(26-19(16)23-20)14-11-7-4-8-12-14/h3-12H,21H2,1-2H3,(H,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.406 g/mol  logS: -7.86035  SlogP: 3.9084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595083  Sterimol/B1: 3.36018  Sterimol/B2: 3.60499  Sterimol/B3: 5.65811
  Sterimol/B4: 5.71918  Sterimol/L: 15.7741 
 
 Surface and Volume Properties
  Accessible surface: 598.132  Positive charged surface: 431.092  Negative charged surface: 163.672  Volume: 338.5
  Hydrophobic surface: 476.498  Hydrophilic surface: 121.634
 
 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.