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PUBCHEM-ZINC03091270

 MMsINC code: MMs02992154
Type: Neutral
Formula: C5H7N3O3
SMILES:   OCCn1cncc1[N+](=O)[O-]
InChI:   InChI=1/C5H7N3O3/c9-2-1-7-4-6-3-5(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)=20.8229 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: 0.119488  Sterimol/B1: 2.25784  Sterimol/B2: 3.25731  Sterimol/B3: 3.85181
  Sterimol/B4: 4.68267  Sterimol/L: 10.0055 
 
 Surface and Volume Properties
  Accessible surface: 317.059  Positive charged surface: 200.242  Negative charged surface: 116.818  Volume: 130.875
  Hydrophobic surface: 170.699  Hydrophilic surface: 146.36
 
 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.