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NCID-ZINC01703770

 MMsINC code: MMs02332764
Type: Neutral
Formula: C5H5N3O3
SMILES:   O=[N+]([O-])c1cc([n+]([O-])cc1)N
InChI:   InChI=1/C5H5N3O3/c6-5-3-4(8(10)11)1-2-7(5)9/h1-3H,6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.113 g/mol  logS: -1.2824  SlogP: -0.1896  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.22212e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09871  Sterimol/B3: 3.10485
  Sterimol/B4: 5.0222  Sterimol/L: 9.86826 
 
 Surface and Volume Properties
  Accessible surface: 302.232  Positive charged surface: 121.315  Negative charged surface: 180.917  Volume: 121.75
  Hydrophobic surface: 124.338  Hydrophilic surface: 177.894
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.