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ALFAAESAR-ZINC00152759

 MMsINC code: MMs00019883
Type: Ionized
Formula: C8H9N2O3+
SMILES:   O=C(C[NH3+])c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C8H8N2O3/c9-5-8(11)6-2-1-3-7(4-6)10(12)13/h1-4H,5,9H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.171 g/mol  logS: -2.14699  SlogP: 0.0194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176776  Sterimol/B1: 2.39128  Sterimol/B2: 2.39184  Sterimol/B3: 2.55779
  Sterimol/B4: 6.2307  Sterimol/L: 12.4513 
 
 Surface and Volume Properties
  Accessible surface: 365.257  Positive charged surface: 200.481  Negative charged surface: 164.776  Volume: 161.75
  Hydrophobic surface: 171.97  Hydrophilic surface: 193.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00019882
ALFAAESAR-ZINC00152759