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ASINEX-ZINC00260113

 MMsINC code: MMs00101656
Type: Neutral
Formula: C12H9N5O4
SMILES:   O=C(NNC(=O)c1nccnc1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C12H9N5O4/c18-11(8-2-1-3-9(6-8)17(20)21)15-16-12(19)10-7-13-4-5-14-10/h1-7H,(H,15,18)(H,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.235 g/mol  logS: -2.01027  SlogP: 0.4596  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.59554e-08  Sterimol/B1: 2.097  Sterimol/B2: 2.09809  Sterimol/B3: 2.54385
  Sterimol/B4: 6.24552  Sterimol/L: 17.6525 
 
 Surface and Volume Properties
  Accessible surface: 488.878  Positive charged surface: 264.856  Negative charged surface: 224.022  Volume: 240.375
  Hydrophobic surface: 277.382  Hydrophilic surface: 211.496
 
 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.