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CHEMBLOCK-ZINC00223944

 MMsINC code: MMs00503018
Type: Neutral
Formula: C18H16N4O3
SMILES:   Oc1n(nc(C)c1\C=N\NC(=O)c1cc(O)ccc1)-c1ccccc1
InChI:   InChI=1/C18H16N4O3/c1-12-16(18(25)22(21-12)14-7-3-2-4-8-14)11-19-20-17(24)13-6-5-9-15(23)10-13/h2-11,23,25H,1H3,(H,20,24)/b19-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.351 g/mol  logS: -3.59281  SlogP: 2.35582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0114554  Sterimol/B1: 2.05246  Sterimol/B2: 2.63351  Sterimol/B3: 2.91771
  Sterimol/B4: 8.80729  Sterimol/L: 18.9022 
 
 Surface and Volume Properties
  Accessible surface: 605.712  Positive charged surface: 342.496  Negative charged surface: 263.216  Volume: 312.375
  Hydrophobic surface: 443.904  Hydrophilic surface: 161.808
 
 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.