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NCID-ZINC01684385

 MMsINC code: MMs02317828
Type: Neutral
Formula: C5H5N3O3
SMILES:   o1c(ccc1[N+](=O)[O-])\C=N\N
InChI:   InChI=1/C5H5N3O3/c6-7-3-4-1-2-5(11-4)8(9)10/h1-3H,6H2/b7-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.113 g/mol  logS: -2.42474  SlogP: 0.4804  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.08682e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09863  Sterimol/B3: 2.52626
  Sterimol/B4: 5.9321  Sterimol/L: 11.6354 
 
 Surface and Volume Properties
  Accessible surface: 329.28  Positive charged surface: 157.572  Negative charged surface: 171.708  Volume: 126.625
  Hydrophobic surface: 104.698  Hydrophilic surface: 224.582
 
 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.