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NCID-ZINC05217396

 MMsINC code: MMs02449803
Type: Neutral
Formula: C8H9N3O3
SMILES:   O=C(Nc1ccccc1[N+](=O)[O-])NC
InChI:   InChI=1/C8H9N3O3/c1-9-8(12)10-6-4-2-3-5-7(6)11(13)14/h2-5H,1H3,(H2,9,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.1579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.178 g/mol  logS: -2.21842  SlogP: 1.3461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019262  Sterimol/B1: 2.52446  Sterimol/B2: 2.55438  Sterimol/B3: 4.16757
  Sterimol/B4: 5.11572  Sterimol/L: 12.1212 
 
 Surface and Volume Properties
  Accessible surface: 374.014  Positive charged surface: 221.22  Negative charged surface: 152.795  Volume: 168
  Hydrophobic surface: 239.331  Hydrophilic surface: 134.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.