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ACROSORGANICS-ZINC01481980

 MMsINC code: MMs00008772
Type: Neutral
Formula: C3H3N3O2
SMILES:   O=[N+]([O-])c1[nH]ccn1
InChI:   InChI=1/C3H3N3O2/c7-6(8)3-4-1-2-5-3/h1-2H,(H,4,5)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.076 g/mol  logS: -1.38107  SlogP: 0.3179  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.20699e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09748  Sterimol/B3: 2.64809
  Sterimol/B4: 3.56666  Sterimol/L: 8.35283 
 
 Surface and Volume Properties
  Accessible surface: 256.867  Positive charged surface: 124.446  Negative charged surface: 132.421  Volume: 88.75
  Hydrophobic surface: 78.9993  Hydrophilic surface: 177.8677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.