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ACROSORGANICS-ZINC03860186

 MMsINC code: MMs00015294
Type: Neutral
Formula: C5H5N3O2
SMILES:   O=[N+]([O-])c1ccc(nc1)N
InChI:   InChI=1/C5H5N3O2/c6-5-2-1-4(3-7-5)8(9)10/h1-3H,(H2,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.5257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.114 g/mol  logS: -0.94911  SlogP: 0.572  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.23478e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09797  Sterimol/B3: 2.44498
  Sterimol/B4: 4.79179  Sterimol/L: 9.97953 
 
 Surface and Volume Properties
  Accessible surface: 291.795  Positive charged surface: 155.673  Negative charged surface: 136.121  Volume: 116.25
  Hydrophobic surface: 118.599  Hydrophilic surface: 173.196
 
 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.