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AURORAFEINCHEMIE-ZINC03906131

 MMsINC code: MMs00457751
Type: Neutral
Formula: C17H14N4O3
SMILES:   Oc1n(nc(C)c1N=Nc1ccccc1C(O)=O)-c1ccccc1
InChI:   InChI=1/C17H14N4O3/c1-11-15(16(22)21(20-11)12-7-3-2-4-8-12)19-18-14-10-6-5-9-13(14)17(23)24/h2-10,22H,1H3,(H,23,24)/b19-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.324 g/mol  logS: -3.66369  SlogP: 3.99992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167071  Sterimol/B1: 2.15877  Sterimol/B2: 2.57936  Sterimol/B3: 2.92488
  Sterimol/B4: 9.64357  Sterimol/L: 16.7155 
 
 Surface and Volume Properties
  Accessible surface: 561.492  Positive charged surface: 323.073  Negative charged surface: 238.419  Volume: 295.875
  Hydrophobic surface: 450.225  Hydrophilic surface: 111.267
 
 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


MMs00457752
AURORAFEINCHEMIE-ZINC03906131