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CHEMBLOCK-ZINC03085644

 MMsINC code: MMs00535738
Type: Neutral
Formula: C12H9N3O5
SMILES:   o1c(ccc1[N+](=O)[O-])\C=N\N=C\c1ccc(O)cc1O
InChI:   InChI=1/C12H9N3O5/c16-9-2-1-8(11(17)5-9)6-13-14-7-10-3-4-12(20-10)15(18)19/h1-7,16-17H/b13-6+,14-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.22 g/mol  logS: -3.62206  SlogP: 2.052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00269061  Sterimol/B1: 2.097  Sterimol/B2: 2.2412  Sterimol/B3: 3.41811
  Sterimol/B4: 5.39166  Sterimol/L: 17.5555 
 
 Surface and Volume Properties
  Accessible surface: 504.003  Positive charged surface: 271.164  Negative charged surface: 232.838  Volume: 232.625
  Hydrophobic surface: 248.624  Hydrophilic surface: 255.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.