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PUBCHEM-ZINC04550640

 MMsINC code: MMs03132633
Type: Neutral
Formula: C10H13N3O6
SMILES:   O(CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CCO
InChI:   InChI=1/C10H13N3O6/c14-4-6-19-5-3-11-9-2-1-8(12(15)16)7-10(9)13(17)18/h1-2,7,11,14H,3-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.229 g/mol  logS: -2.7019  SlogP: 0.9238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828255  Sterimol/B1: 2.42089  Sterimol/B2: 3.63634  Sterimol/B3: 4.02071
  Sterimol/B4: 6.44443  Sterimol/L: 15.193 
 
 Surface and Volume Properties
  Accessible surface: 490.904  Positive charged surface: 272.361  Negative charged surface: 218.542  Volume: 226.875
  Hydrophobic surface: 268.667  Hydrophilic surface: 222.237
 
 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: no related molecules available.