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PUBCHEM-ZINC01566678

 MMsINC code: MMs02814668
Type: Neutral
Formula: C5H5N3O3
SMILES:   O=Cc1n(C)c([N+](=O)[O-])nc1
InChI:   InChI=1/C5H5N3O3/c1-7-4(3-9)2-6-5(7)8(10)11/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.113 g/mol  logS: -1.43411  SlogP: 0.5  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.02774  Sterimol/B1: 2.01787  Sterimol/B2: 2.09867  Sterimol/B3: 2.51287
  Sterimol/B4: 5.63456  Sterimol/L: 10.1876 
 
 Surface and Volume Properties
  Accessible surface: 303.912  Positive charged surface: 173.359  Negative charged surface: 130.553  Volume: 126.5
  Hydrophobic surface: 125.748  Hydrophilic surface: 178.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.