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IBS-ZINC00229673

 MMsINC code: MMs01733137
Type: Neutral
Formula: C18H16N4O2
SMILES:   Oc1ccccc1\C=N\NC(=O)c1[nH]nc(-c2ccccc2)c1C
InChI:   InChI=1/C18H16N4O2/c1-12-16(13-7-3-2-4-8-13)20-21-17(12)18(24)22-19-11-14-9-5-6-10-15(14)23/h2-11,23H,1H3,(H,20,21)(H,22,24)/b19-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.352 g/mol  logS: -4.32081  SlogP: 2.85462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00775321  Sterimol/B1: 2.16465  Sterimol/B2: 2.3153  Sterimol/B3: 2.96644
  Sterimol/B4: 5.62523  Sterimol/L: 20.1116 
 
 Surface and Volume Properties
  Accessible surface: 580.441  Positive charged surface: 340.563  Negative charged surface: 239.878  Volume: 305.375
  Hydrophobic surface: 422.559  Hydrophilic surface: 157.882
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.