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PUBCHEM-ZINC06071175

 MMsINC code: MMs03524016
Type: Neutral
Formula: C18H16N4O3
SMILES:   Oc1n(nc(C)c1N=Nc1ccccc1C(O)=O)-c1ccc(cc1)C
InChI:   InChI=1/C18H16N4O3/c1-11-7-9-13(10-8-11)22-17(23)16(12(2)21-22)20-19-15-6-4-3-5-14(15)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)=111.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.351 g/mol  logS: -4.13761  SlogP: 4.30834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147845  Sterimol/B1: 2.68007  Sterimol/B2: 2.81871  Sterimol/B3: 4.43802
  Sterimol/B4: 7.72515  Sterimol/L: 17.8005 
 
 Surface and Volume Properties
  Accessible surface: 598.255  Positive charged surface: 338.849  Negative charged surface: 259.406  Volume: 314.25
  Hydrophobic surface: 488.306  Hydrophilic surface: 109.949
 
 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


MMs03524017
PUBCHEM-ZINC06071175