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ALFAAESAR-ZINC00152759

 MMsINC code: MMs00019882
Type: Neutral
Formula: C8H8N2O3
SMILES:   O=C(CN)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

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.163 g/mol  logS: -2.17138  SlogP: 0.7362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136816  Sterimol/B1: 2.26841  Sterimol/B2: 2.47976  Sterimol/B3: 2.55747
  Sterimol/B4: 6.08617  Sterimol/L: 12.4199 
 
 Surface and Volume Properties
  Accessible surface: 358.635  Positive charged surface: 177.565  Negative charged surface: 181.07  Volume: 158
  Hydrophobic surface: 175.975  Hydrophilic surface: 182.66
 
 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


MMs00019883
ALFAAESAR-ZINC00152759