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IBS-ZINC01834718

 MMsINC code: MMs01778384
Type: Neutral
Formula: C25H18N4O2
SMILES:   Oc1ccc2c(cccc2)c1\C=N\NC(=O)c1[nH]nc(c1)-c1c2c(ccc1)cccc2
InChI:   InChI=1/C25H18N4O2/c30-24-13-12-17-7-2-4-10-19(17)21(24)15-26-29-25(31)23-14-22(27-28-23)20-11-5-8-16-6-1-3-9-18(16)20/h1-15,30H,(H,27,28)(H,29,31)/b26-15+

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Potential Energy
Epot(MMFF94)=136.004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.445 g/mol  logS: -7.9161  SlogP: 4.8526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163005  Sterimol/B1: 2.10891  Sterimol/B2: 2.77472  Sterimol/B3: 4.14647
  Sterimol/B4: 6.81404  Sterimol/L: 21.5466 
 
 Surface and Volume Properties
  Accessible surface: 690.79  Positive charged surface: 365.464  Negative charged surface: 303.403  Volume: 384.875
  Hydrophobic surface: 531.481  Hydrophilic surface: 159.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.