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AURORAFEINCHEMIE-ZINC03944768

 MMsINC code: MMs00457957
Type: Neutral
Formula: C5H7N3O3
SMILES:   OCCn1cc([N+](=O)[O-])nc1
InChI:   InChI=1/C5H7N3O3/c9-2-1-7-3-5(6-4-7)8(10)11/h3-4,9H,1-2H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.129 g/mol  logS: -0.78206  SlogP: 0.05  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829786  Sterimol/B1: 2.64017  Sterimol/B2: 2.93822  Sterimol/B3: 3.01934
  Sterimol/B4: 4.52071  Sterimol/L: 11.6352 
 
 Surface and Volume Properties
  Accessible surface: 329.418  Positive charged surface: 193.757  Negative charged surface: 135.661  Volume: 130.75
  Hydrophobic surface: 143.164  Hydrophilic surface: 186.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.