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AURORAFEINCHEMIE-ZINC03906131

 MMsINC code: MMs00457752
Type: Ionized
Formula: C17H13N4O3-
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)/p-1/b19-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.316 g/mol  logS: -3.92414  SlogP: 2.66522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101344  Sterimol/B1: 2.21632  Sterimol/B2: 2.43526  Sterimol/B3: 3.06967
  Sterimol/B4: 8.90548  Sterimol/L: 17.0219 
 
 Surface and Volume Properties
  Accessible surface: 542.857  Positive charged surface: 265.414  Negative charged surface: 277.443  Volume: 292.875
  Hydrophobic surface: 458.487  Hydrophilic surface: 84.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs00457751
AURORAFEINCHEMIE-ZINC03906131