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CHEMBRIDGE-ZINC01190079

 MMsINC code: MMs00684501
Type: Neutral
Formula: C25H18N4O2
SMILES:   Oc1ccc2c(cccc2)c1\C=N\NC(=O)c1[nH]nc(c1)-c1cc2c(cc1)cccc2
InChI:   InChI=1/C25H18N4O2/c30-24-12-11-17-6-3-4-8-20(17)21(24)15-26-29-25(31)23-14-22(27-28-23)19-10-9-16-5-1-2-7-18(16)13-19/h1-15,30H,(H,27,28)(H,29,31)/b26-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.651 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: 0.000353062  Sterimol/B1: 2.11888  Sterimol/B2: 2.168  Sterimol/B3: 4.87772
  Sterimol/B4: 5.1853  Sterimol/L: 23.3825 
 
 Surface and Volume Properties
  Accessible surface: 702.463  Positive charged surface: 368.949  Negative charged surface: 311.807  Volume: 382.375
  Hydrophobic surface: 529.406  Hydrophilic surface: 173.057
 
 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.