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PUBCHEM-ZINC06535396

 MMsINC code: MMs03786497
Type: Neutral
Formula: C12H8N6O4
SMILES:   O=C1NC(=O)N=C2NC(=NC12)N=Nc1ccc(cc1)C(O)=O
InChI:   InChI=1/C12H8N6O4/c19-9-7-8(15-12(22)16-9)14-11(13-7)18-17-6-3-1-5(2-4-6)10(20)21/h1-4,7H,(H,20,21)(H2,13,14,15,16,19,22)/b18-17+/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.234 g/mol  logS: -3.14212  SlogP: 0.4446  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022951  Sterimol/B1: 2.789  Sterimol/B2: 3.24494  Sterimol/B3: 3.37132
  Sterimol/B4: 5.2373  Sterimol/L: 17.2102 
 
 Surface and Volume Properties
  Accessible surface: 500.885  Positive charged surface: 266.512  Negative charged surface: 234.373  Volume: 240.25
  Hydrophobic surface: 177.941  Hydrophilic surface: 322.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03786498
PUBCHEM-ZINC06535396