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PUBCHEM-ZINC05899056

 MMsINC code: MMs03435094
Type: Neutral
Formula: C23H22N6O2
SMILES:   O=C(Nc1ccccc1)N\N=C(\C\C=N\NC(=O)Nc1ccccc1)/c1ccccc1
InChI:   InChI=1/C23H22N6O2/c30-22(25-19-12-6-2-7-13-19)28-24-17-16-21(18-10-4-1-5-11-18)27-29-23(31)26-20-14-8-3-9-15-20/h1-15,17H,16H2,(H2,25,28,30)(H2,26,29,31)/b24-17+,27-21+

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Potential Energy
Epot(MMFF94)=111.154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.469 g/mol  logS: -5.69294  SlogP: 4.41  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486421  Sterimol/B1: 2.46456  Sterimol/B2: 3.78816  Sterimol/B3: 4.01523
  Sterimol/B4: 9.08848  Sterimol/L: 22.3334 
 
 Surface and Volume Properties
  Accessible surface: 753.402  Positive charged surface: 421.204  Negative charged surface: 332.198  Volume: 399.375
  Hydrophobic surface: 594.217  Hydrophilic surface: 159.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.