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SPECS-ZINC02024435

 MMsINC code: MMs03935355
Type: Neutral
Formula: C5H5N3O3
SMILES:   O=[N+]([O-])Nc1[n+]([O-])cccc1
InChI:   InChI=1/C5H5N3O3/c9-7-4-2-1-3-5(7)6-8(10)11/h1-4,6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.113 g/mol  logS: -1.25881  SlogP: -0.0764  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0209392  Sterimol/B1: 2.16543  Sterimol/B2: 2.51575  Sterimol/B3: 2.82278
  Sterimol/B4: 5.77978  Sterimol/L: 10.4757 
 
 Surface and Volume Properties
  Accessible surface: 305.417  Positive charged surface: 111.762  Negative charged surface: 193.655  Volume: 122.375
  Hydrophobic surface: 160.629  Hydrophilic surface: 144.788
 
 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.