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ALFAAESAR-ZINC00061833

 MMsINC code: MMs00019412
Type: Neutral
Formula: C7H7N3O3
SMILES:   O=C(NN)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C7H7N3O3/c8-9-7(11)5-2-1-3-6(4-5)10(12)13/h1-4H,8H2,(H,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.151 g/mol  logS: -2.40716  SlogP: 0.1983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00348164  Sterimol/B1: 2.104  Sterimol/B2: 2.18169  Sterimol/B3: 2.55885
  Sterimol/B4: 6.06882  Sterimol/L: 12.223 
 
 Surface and Volume Properties
  Accessible surface: 349.174  Positive charged surface: 156.954  Negative charged surface: 192.22  Volume: 151.375
  Hydrophobic surface: 139.879  Hydrophilic surface: 209.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.