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ENAMINE-ZINC03887939

 MMsINC code: MMs01529077
Type: Neutral
Formula: C9H10N2O4
SMILES:   OC(=O)c1cc([N+](=O)[O-])ccc1N(C)C
InChI:   InChI=1/C9H10N2O4/c1-10(2)8-4-3-6(11(14)15)5-7(8)9(12)13/h3-5H,1-2H3,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.189 g/mol  logS: -2.07192  SlogP: 1.359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131899  Sterimol/B1: 2.38285  Sterimol/B2: 3.61261  Sterimol/B3: 4.76906
  Sterimol/B4: 6.08928  Sterimol/L: 11.3402 
 
 Surface and Volume Properties
  Accessible surface: 389.026  Positive charged surface: 234.105  Negative charged surface: 154.921  Volume: 184.375
  Hydrophobic surface: 221.595  Hydrophilic surface: 167.431
 
 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


MMs01529078
ENAMINE-ZINC03887939