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NCID-ZINC04972255

 MMsINC code: MMs02420953
Type: Neutral
Formula: C9H10N2O3
SMILES:   O(C(=N)c1ccc([N+](=O)[O-])cc1)CC
InChI:   InChI=1/C9H10N2O3/c1-2-14-9(10)7-3-5-8(6-4-7)11(12)13/h3-6,10H,2H2,1H3/b10-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.19 g/mol  logS: -3.08481  SlogP: 1.95667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013278  Sterimol/B1: 1.307  Sterimol/B2: 2.37428  Sterimol/B3: 2.37632
  Sterimol/B4: 6.55374  Sterimol/L: 13.9744 
 
 Surface and Volume Properties
  Accessible surface: 395.141  Positive charged surface: 203.271  Negative charged surface: 191.87  Volume: 178.125
  Hydrophobic surface: 241.492  Hydrophilic surface: 153.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.