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CHEMBLOCK-ZINC04783792

 MMsINC code: MMs00579490
Type: Neutral
Formula: C9H12N2O4
SMILES:   O(CCN)c1ccc([N+](=O)[O-])cc1OC
InChI:   InChI=1/C9H12N2O4/c1-14-9-6-7(11(12)13)2-3-8(9)15-5-4-10/h2-3,6H,4-5,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.205 g/mol  logS: -1.96723  SlogP: 0.9409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428849  Sterimol/B1: 2.51776  Sterimol/B2: 2.67218  Sterimol/B3: 3.02109
  Sterimol/B4: 7.50695  Sterimol/L: 12.8851 
 
 Surface and Volume Properties
  Accessible surface: 428.272  Positive charged surface: 284.145  Negative charged surface: 144.127  Volume: 190.25
  Hydrophobic surface: 266.798  Hydrophilic surface: 161.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00579491
CHEMBLOCK-ZINC04783792