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NCID-ZINC01706484

 MMsINC code: MMs02334974
Type: Neutral
Formula: C9H7N3O5
SMILES:   O(C(=O)c1[n+]([O-])c2cc([N+](=O)[O-])ccc2[nH]1)C
InChI:   InChI=1/C9H7N3O5/c1-17-9(13)8-10-6-3-2-5(12(15)16)4-7(6)11(8)14/h2-4,10H,1H3

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Potential Energy
Epot(MMFF94)=56.2054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.171 g/mol  logS: -3.14165  SlogP: 0.4961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00580356  Sterimol/B1: 2.37456  Sterimol/B2: 2.37543  Sterimol/B3: 4.09744
  Sterimol/B4: 4.51828  Sterimol/L: 14.4716 
 
 Surface and Volume Properties
  Accessible surface: 417.298  Positive charged surface: 196.541  Negative charged surface: 220.757  Volume: 188
  Hydrophobic surface: 224.314  Hydrophilic surface: 192.984
 
 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.