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NCID-ZINC01764623

 MMsINC code: MMs02369077
Type: Neutral
Formula: C9H10N2O5
SMILES:   O(CCC)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChI:   InChI=1/C9H10N2O5/c1-2-3-16-9-5-7(10(12)13)4-8(6-9)11(14)15/h4-6H,2-3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.188 g/mol  logS: -3.5447  SlogP: 2.2918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195835  Sterimol/B1: 2.375  Sterimol/B2: 2.3759  Sterimol/B3: 5.0246
  Sterimol/B4: 5.17724  Sterimol/L: 13.7281 
 
 Surface and Volume Properties
  Accessible surface: 425.11  Positive charged surface: 190.271  Negative charged surface: 234.839  Volume: 190.25
  Hydrophobic surface: 228.431  Hydrophilic surface: 196.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.