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NCID-ZINC01706486

 MMsINC code: MMs02334976
Type: Neutral
Formula: C8H5N3O5
SMILES:   OC(=O)c1[n+]([O-])c2cc([N+](=O)[O-])ccc2[nH]1
InChI:   InChI=1/C8H5N3O5/c12-8(13)7-9-5-2-1-4(11(15)16)3-6(5)10(7)14/h1-3,9H,(H,12,13)

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Potential Energy
Epot(MMFF94)=43.3555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.144 g/mol  logS: -2.72932  SlogP: 0.4077  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.53792e-07  Sterimol/B1: 2.09721  Sterimol/B2: 2.09771  Sterimol/B3: 3.07773
  Sterimol/B4: 5.51265  Sterimol/L: 13.2231 
 
 Surface and Volume Properties
  Accessible surface: 379.116  Positive charged surface: 140.934  Negative charged surface: 238.182  Volume: 167.75
  Hydrophobic surface: 130.245  Hydrophilic surface: 248.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02334977
NCID-ZINC01706486