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PUBCHEM-ZINC06071974

 MMsINC code: MMs03524847
Type: Neutral
Formula: C18H16N4O3
SMILES:   Oc1n(nc(C)c1N=Nc1ccccc1C(O)=O)-c1ccccc1C
InChI:   InChI=1/C18H16N4O3/c1-11-7-3-6-10-15(11)22-17(23)16(12(2)21-22)20-19-14-9-5-4-8-13(14)18(24)25/h3-10,23H,1-2H3,(H,24,25)/b20-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.351 g/mol  logS: -3.82416  SlogP: 4.30834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395666  Sterimol/B1: 2.33232  Sterimol/B2: 4.4525  Sterimol/B3: 4.51755
  Sterimol/B4: 7.00759  Sterimol/L: 16.596 
 
 Surface and Volume Properties
  Accessible surface: 585.025  Positive charged surface: 344.998  Negative charged surface: 240.027  Volume: 315.75
  Hydrophobic surface: 477.334  Hydrophilic surface: 107.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs03524848
PUBCHEM-ZINC06071974