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PUBCHEM-ZINC03080633

 MMsINC code: MMs02990928
Type: Neutral
Formula: C9H10N2O7
SMILES:   O(CC(O)CO)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C9H10N2O7/c12-4-7(13)5-18-9-2-1-6(10(14)15)3-8(9)11(16)17/h1-3,7,12-13H,4-5H2/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.186 g/mol  logS: -2.61064  SlogP: 0.235  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317559  Sterimol/B1: 2.56711  Sterimol/B2: 2.58664  Sterimol/B3: 3.17613
  Sterimol/B4: 6.77466  Sterimol/L: 14.8432 
 
 Surface and Volume Properties
  Accessible surface: 445.287  Positive charged surface: 215.091  Negative charged surface: 230.196  Volume: 202.125
  Hydrophobic surface: 189.927  Hydrophilic surface: 255.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.