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CHEMDIV-ZINC04978049

 MMsINC code: MMs00976894
Type: Neutral
Formula: C17H14N4O2
SMILES:   Oc1ccccc1-c1nc(nc(n1)N)\C=C\c1ccc(O)cc1
InChI:   InChI=1/C17H14N4O2/c18-17-20-15(10-7-11-5-8-12(22)9-6-11)19-16(21-17)13-3-1-2-4-14(13)23/h1-10,22-23H,(H2,18,19,20,21)/b10-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.6544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.325 g/mol  logS: -4.81368  SlogP: 2.7024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00203076  Sterimol/B1: 2.13402  Sterimol/B2: 2.19314  Sterimol/B3: 2.5596
  Sterimol/B4: 8.47065  Sterimol/L: 17.685 
 
 Surface and Volume Properties
  Accessible surface: 560.335  Positive charged surface: 328.15  Negative charged surface: 226.649  Volume: 287.75
  Hydrophobic surface: 362.818  Hydrophilic surface: 197.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.