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PUBCHEM-ZINC02601431

 MMsINC code: MMs02905730
Type: Neutral
Formula: C10H10N2O4
SMILES:   o1c(ccc1[N+](=O)[O-])Cc1c(noc1C)C
InChI:   InChI=1/C10H10N2O4/c1-6-9(7(2)16-11-6)5-8-3-4-10(15-8)12(13)14/h3-4H,5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.2 g/mol  logS: -3.314  SlogP: 2.38341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124711  Sterimol/B1: 2.13961  Sterimol/B2: 3.25248  Sterimol/B3: 3.45134
  Sterimol/B4: 6.92741  Sterimol/L: 11.7013 
 
 Surface and Volume Properties
  Accessible surface: 407.119  Positive charged surface: 184.835  Negative charged surface: 222.284  Volume: 195.125
  Hydrophobic surface: 267.005  Hydrophilic surface: 140.114
 
 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.