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PUBCHEM-ZINC05116469

 MMsINC code: MMs03204210
Type: Neutral
Formula: C7H9N3O3
SMILES:   O=C(Cn1c(ncc1[N+](=O)[O-])C)C
InChI:   InChI=1/C7H9N3O3/c1-5(11)4-9-6(2)8-3-7(9)10(12)13/h3H,4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.167 g/mol  logS: -1.3156  SlogP: 0.95512  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.121469  Sterimol/B1: 2.17936  Sterimol/B2: 2.72955  Sterimol/B3: 3.43541
  Sterimol/B4: 7.65419  Sterimol/L: 10.1845 
 
 Surface and Volume Properties
  Accessible surface: 361.057  Positive charged surface: 196.924  Negative charged surface: 164.133  Volume: 161.75
  Hydrophobic surface: 244.586  Hydrophilic surface: 116.471
 
 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.